[4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate

C112H104O14P2 — CID 126736465

IUPAC[4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(OCc2ccc(-c3ccc(CC(C)(C)Oc4c(C)cc(Oc5c(C)cc(-c6cc(C)c(Oc7cc(C)c(OC(C)(C)Cc8ccc(-c9ccc(COc%10ccc(OC(=O)C(=C)C)c(P%11(=O)Oc%12ccccc%12-c%12ccccc%12%11)c%10)cc9)cc8)c(C)c7)c(C)c6C)c(C)c5C)cc4C)cc3)cc2)c(P2(=O)Oc3ccccc3-c3ccccc32)c1
InChIInChI=1S/C112H104O14P2/c1-67(2)109(113)121-88-52-53-99(103(62-88)127(115)101-33-25-21-29-93(101)91-27-19-23-31-97(91)125-127)118-66-82-41-49-86(50-42-82)84-45-37-80(38-46-84)64-112(17,18)124-106-71(7)57-90(58-72(106)8)120-108-74(10)60-96(76(12)78(108)14)95-59-73(9)107(77(13)75(95)11)119-89-55-69(5)105(70(6)56-89)123-111(15,16)63-79-35-43-83(44-36-79)85-47-39-81(40-48-85)65-117-87-51-54-100(122-110(114)68(3)4)104(61-87)128(116)102-34-26-22-30-94(102)92-28-20-24-32-98(92)126-128/h19-62H,1,3,63-66H2,2,4-18H3
InChIKeyDXMPZFNFDSZLQL-UHFFFAOYSA-N
MW1736.00 g/mol
LogP26.85
Rot. Bonds27

About [4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate

[4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate (PubChem CID 126736465) has the molecular formula C112H104O14P2 and a molecular weight of 1736.00 g/mol. Its IUPAC name is [4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate
PubChem CID126736465
Molecular FormulaC112H104O14P2
Molecular Weight1736.00 g/mol
Exact Mass1734.69
IUPAC Name[4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(OCc2ccc(-c3ccc(CC(C)(C)Oc4c(C)cc(Oc5c(C)cc(-c6cc(C)c(Oc7cc(C)c(OC(C)(C)Cc8ccc(-c9ccc(COc%10ccc(OC(=O)C(=C)C)c(P%11(=O)Oc%12ccccc%12-c%12ccccc%12%11)c%10)cc9)cc8)c(C)c7)c(C)c6C)c(C)c5C)cc4C)cc3)cc2)c(P2(=O)Oc3ccccc3-c3ccccc32)c1
InChIInChI=1S/C112H104O14P2/c1-67(2)109(113)121-88-52-53-99(103(62-88)127(115)101-33-25-21-29-93(101)91-27-19-23-31-97(91)125-127)118-66-82-41-49-86(50-42-82)84-45-37-80(38-46-84)64-112(17,18)124-106-71(7)57-90(58-72(106)8)120-108-74(10)60-96(76(12)78(108)14)95-59-73(9)107(77(13)75(95)11)119-89-55-69(5)105(70(6)56-89)123-111(15,16)63-79-35-43-83(44-36-79)85-47-39-81(40-48-85)65-117-87-51-54-100(122-110(114)68(3)4)104(61-87)128(116)102-34-26-22-30-94(102)92-28-20-24-32-98(92)126-128/h19-62H,1,3,63-66H2,2,4-18H3
InChIKeyDXMPZFNFDSZLQL-UHFFFAOYSA-N
XLogP26.85
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001736.00
LogP ≤ 526.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

4-[[4-[4-[[4-[4-[2-[4-[3,5-dimethyl-4-[[4-[4-[[4-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]methoxy]phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2,6-dimethylphenoxy]methyl]phenyl]phenyl]methoxy]-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenol
CID 126731339
[4-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]phenyl] 2-methylprop-2-enoate
CID 155241279
methane;4-[(4-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenol;[4-[(4-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-[4-(2,4,6-trimethylphenoxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate;bis(1,2,3,5-tetramethylbenzene);bis(tricyclo[5.2.1.02,6]decane)
CID 157113366
[4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate
CID 101428101
[4-[4-[[4-(4-prop-2-enoyloxyphenyl)phenoxy]methyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219776
[4-[4-[[4-(4-prop-2-enoyloxyphenyl)phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628388
[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130109
ethane;[4-[[4-(2-methylprop-2-enoyloxy)phenoxy]methyl]phenyl] 2-methylprop-2-enoate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]propan-2-yl]phenyl] 2-methylprop-2-enoate;[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl] 2-methylprop-2-enoate;[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl] prop-2-enoate;[4-[2-(4-prop-2-enoyloxyphenoxy)propan-2-yl]phenyl] 2-methylprop-2-enoate;[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl] 2-methylprop-2-enoate;[4-[2-(4-prop-2-enoyloxyphenyl)propan-2-yloxy]phenyl] 2-methylprop-2-enoate
CID 161003979
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
[4-[2-methyl-1-[4-(4-prop-2-enoyloxyphenyl)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 155219857
[4-[4-[2-methyl-1-(4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628437
[4-[4-[[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628430

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate (CID 126736465) is [4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(OCc2ccc(-c3ccc(CC(C)(C)Oc4c(C)cc(Oc5c(C)cc(-c6cc(C)c(Oc7cc(C)c(OC(C)(C)Cc8ccc(-c9ccc(COc%10ccc(OC(=O)C(=C)C)c(P%11(=O)Oc%12ccccc%12-c%12ccccc%12%11)c%10)cc9)cc8)c(C)c7)c(C)c6C)c(C)c5C)cc4C)cc3)cc2)c(P2(=O)Oc3ccccc3-c3ccccc32)c1.
What is the InChIKey of [4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate?
The InChIKey is DXMPZFNFDSZLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H104O14P2/c1-67(2)109(113)121-88-52-53-99(103(62-88)127(115)101-33-25-21-29-93(101)91-27-19-23-31-97(91)125-127)118-66-82-41-49-86(50-42-82)84-45-37-80(38-46-84)64-112(17,18)124-106-71(7)57-90(58-72(106)8)120-108-74(10)60-96(76(12)78(108)14)95-59-73(9)107(77(13)75(95)11)119-89-55-69(5)105(70(6)56-89)123-111(15,16)63-79-35-43-83(44-36-79)85-47-39-81(40-48-85)65-117-87-51-54-100(122-110(114)68(3)4)104(61-87)128(116)102-34-26-22-30-94(102)92-28-20-24-32-98(92)126-128/h19-62H,1,3,63-66H2,2,4-18H3.
What are the key properties of [4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate?
[4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate has a molecular weight of 1736.00 g/mol, XLogP of 26.85, 27 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 126736465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).