[3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate

C45H44O8 — CID 141224434

IUPAC[3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCOc1cccc(C)c1OCCC(OC(=O)C(=C)C)Oc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H44O8/c1-31(2)44(46)52-41(50-38-23-19-36(20-24-38)34-14-8-6-9-15-34)27-29-48-40-18-12-13-33(5)43(40)49-30-28-42(53-45(47)32(3)4)51-39-25-21-37(22-26-39)35-16-10-7-11-17-35/h6-26,41-42H,1,3,27-30H2,2,4-5H3
InChIKeyBTAZMVFSPPYUHD-UHFFFAOYSA-N
MW712.84 g/mol
LogP9.92
Rot. Bonds18

About [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate

[3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate (PubChem CID 141224434) has the molecular formula C45H44O8 and a molecular weight of 712.84 g/mol. Its IUPAC name is [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate
PubChem CID141224434
Molecular FormulaC45H44O8
Molecular Weight712.84 g/mol
Exact Mass712.30
IUPAC Name[3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCOc1cccc(C)c1OCCC(OC(=O)C(=C)C)Oc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H44O8/c1-31(2)44(46)52-41(50-38-23-19-36(20-24-38)34-14-8-6-9-15-34)27-29-48-40-18-12-13-33(5)43(40)49-30-28-42(53-45(47)32(3)4)51-39-25-21-37(22-26-39)35-16-10-7-11-17-35/h6-26,41-42H,1,3,27-30H2,2,4-5H3
InChIKeyBTAZMVFSPPYUHD-UHFFFAOYSA-N
XLogP9.92
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[3-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate
CID 141224428
[3-[4-[4-[3-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenyl]phenoxy]-1-(3-phenylphenoxy)propyl] 2-methylprop-2-enoate
CID 141224407
[3-[2-[2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenoxyphenoxy)propoxy]phenyl]phenoxy]-1-(4-phenoxyphenoxy)propyl] 2-methylprop-2-enoate
CID 141224422
[3-[4-[2-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-2-yloxypropoxy]phenyl]phenoxy]-1-naphthalen-2-yloxypropyl] 2-methylprop-2-enoate
CID 141224421
3-[3-methyl-2-[3-[2-methyl-3-(4-phenylphenoxy)prop-2-enoyl]oxypropoxy]phenoxy]propyl 2-methyl-3-(4-phenylphenoxy)prop-2-enoate
CID 68951764
[3-[3-methoxy-5-[3-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-1-naphthalen-1-yloxypropyl] 2-methylprop-2-enoate
CID 141224397
1-(4-phenylphenoxy)ethyl 2-methylprop-2-enoate
CID 19828999
2-[2-(2-hydroxyethoxy)-3-methylphenoxy]ethanol
CID 139797700
1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate
CID 176691620
[1-[4-[2-(2-methylprop-2-enoyloxy)-3-naphthalen-1-yloxypropoxy]phenoxy]-3-naphthalen-1-yloxypropan-2-yl] 2-methylprop-2-enoate
CID 68949380
(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100527919
(1-acetyloxy-2-phenoxyethyl) 2-methylprop-2-enoate
CID 21390095

Frequently Asked Questions

What is the IUPAC name of [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate (CID 141224434) is [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCOc1cccc(C)c1OCCC(OC(=O)C(=C)C)Oc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
The InChIKey is BTAZMVFSPPYUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44O8/c1-31(2)44(46)52-41(50-38-23-19-36(20-24-38)34-14-8-6-9-15-34)27-29-48-40-18-12-13-33(5)43(40)49-30-28-42(53-45(47)32(3)4)51-39-25-21-37(22-26-39)35-16-10-7-11-17-35/h6-26,41-42H,1,3,27-30H2,2,4-5H3.
What are the key properties of [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate?
[3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 712.84 g/mol, XLogP of 9.92, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-methyl-2-[3-(2-methylprop-2-enoyloxy)-3-(4-phenylphenoxy)propoxy]phenoxy]-1-(4-phenylphenoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 141224434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).