[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate

C31H34O6 — CID 102109066

IUPAC[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C31H34O6/c1-4-5-6-7-8-21-36-26-15-13-25(14-16-26)31(33)37-27-17-11-24(12-18-27)28(32)19-9-23-10-20-29(34-2)30(22-23)35-3/h9-20,22H,4-8,21H2,1-3H3/b19-9+
InChIKeyCCLSATRKFJKIQV-DJKKODMXSA-N
MW502.61 g/mol
LogP7.17
Rot. Bonds14

About [4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate

[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate (PubChem CID 102109066) has the molecular formula C31H34O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is [4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate
PubChem CID102109066
Molecular FormulaC31H34O6
Molecular Weight502.61 g/mol
Exact Mass502.24
IUPAC Name[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C31H34O6/c1-4-5-6-7-8-21-36-26-15-13-25(14-16-26)31(33)37-27-17-11-24(12-18-27)28(32)19-9-23-10-20-29(34-2)30(22-23)35-3/h9-20,22H,4-8,21H2,1-3H3/b19-9+
InChIKeyCCLSATRKFJKIQV-DJKKODMXSA-N
XLogP7.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
[2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate
CID 132573588
[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate
CID 102308702
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
CID 70291591
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate?
The IUPAC name of [4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate (CID 102109066) is [4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate?
The canonical SMILES for [4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate?
The InChIKey is CCLSATRKFJKIQV-DJKKODMXSA-N. The full InChI is InChI=1S/C31H34O6/c1-4-5-6-7-8-21-36-26-15-13-25(14-16-26)31(33)37-27-17-11-24(12-18-27)28(32)19-9-23-10-20-29(34-2)30(22-23)35-3/h9-20,22H,4-8,21H2,1-3H3/b19-9+.
What are the key properties of [4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate?
[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate has a molecular weight of 502.61 g/mol, XLogP of 7.17, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 102109066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).