[2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate

C25H21ClO6 — CID 2919124

IUPAC[2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)C=Cc2ccc(Cl)cc2)c(OC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C25H21ClO6/c1-29-19-10-11-20(21(27)12-6-16-4-8-18(26)9-5-16)23(15-19)32-25(28)17-7-13-22(30-2)24(14-17)31-3/h4-15H,1-3H3
InChIKeyJYVFQLMGVCAAKD-UHFFFAOYSA-N
MW452.89 g/mol
LogP5.48
Rot. Bonds8

About [2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate

[2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate (PubChem CID 2919124) has the molecular formula C25H21ClO6 and a molecular weight of 452.89 g/mol. Its IUPAC name is [2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate
PubChem CID2919124
Molecular FormulaC25H21ClO6
Molecular Weight452.89 g/mol
Exact Mass452.10
IUPAC Name[2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)C=Cc2ccc(Cl)cc2)c(OC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C25H21ClO6/c1-29-19-10-11-20(21(27)12-6-16-4-8-18(26)9-5-16)23(15-19)32-25(28)17-7-13-22(30-2)24(14-17)31-3/h4-15H,1-3H3
InChIKeyJYVFQLMGVCAAKD-UHFFFAOYSA-N
XLogP5.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.89
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6124128
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 5089614
(E)-1-(2,4-dimethoxyphenyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one
CID 6446756
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate
CID 2918843
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125059
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 7710047
3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate (CID 2919124) is [2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)C=Cc2ccc(Cl)cc2)c(OC(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of [2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate?
The InChIKey is JYVFQLMGVCAAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClO6/c1-29-19-10-11-20(21(27)12-6-16-4-8-18(26)9-5-16)23(15-19)32-25(28)17-7-13-22(30-2)24(14-17)31-3/h4-15H,1-3H3.
What are the key properties of [2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate?
[2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate has a molecular weight of 452.89 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2919124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).