[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate

C44H44O12 — CID 59090125

IUPAC[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)Oc4ccc(C(=O)OCCCCOC(=O)C=C)cc4)cc3)cc2)cc1OC
InChIInChI=1S/C44H44O12/c1-4-40(45)52-27-9-7-6-8-26-51-38-25-20-35(30-39(38)50-3)44(49)56-36-21-16-32(17-22-36)31-12-14-34(15-13-31)43(48)55-37-23-18-33(19-24-37)42(47)54-29-11-10-28-53-41(46)5-2/h4-5,12-25,30H,1-2,6-11,26-29H2,3H3
InChIKeyXAQFSHWALOWVME-UHFFFAOYSA-N
MW764.82 g/mol
LogP8.14
Rot. Bonds22

About [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 59090125) has the molecular formula C44H44O12 and a molecular weight of 764.82 g/mol. Its IUPAC name is [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID59090125
Molecular FormulaC44H44O12
Molecular Weight764.82 g/mol
Exact Mass764.28
IUPAC Name[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)Oc4ccc(C(=O)OCCCCOC(=O)C=C)cc4)cc3)cc2)cc1OC
InChIInChI=1S/C44H44O12/c1-4-40(45)52-27-9-7-6-8-26-51-38-25-20-35(30-39(38)50-3)44(49)56-36-21-16-32(17-22-36)31-12-14-34(15-13-31)43(48)55-37-23-18-33(19-24-37)42(47)54-29-11-10-28-53-41(46)5-2/h4-5,12-25,30H,1-2,6-11,26-29H2,3H3
InChIKeyXAQFSHWALOWVME-UHFFFAOYSA-N
XLogP8.14
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.82
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate
CID 90268492
[4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 101221725
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 158835098
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58152621

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 59090125) is [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)Oc4ccc(C(=O)OCCCCOC(=O)C=C)cc4)cc3)cc2)cc1OC.
What is the InChIKey of [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is XAQFSHWALOWVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44O12/c1-4-40(45)52-27-9-7-6-8-26-51-38-25-20-35(30-39(38)50-3)44(49)56-36-21-16-32(17-22-36)31-12-14-34(15-13-31)43(48)55-37-23-18-33(19-24-37)42(47)54-29-11-10-28-53-41(46)5-2/h4-5,12-25,30H,1-2,6-11,26-29H2,3H3.
What are the key properties of [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 764.82 g/mol, XLogP of 8.14, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 59090125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).