[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate

C24H19ClO5 — CID 6267532

IUPAC[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2OC)cc1
InChIInChI=1S/C24H19ClO5/c1-28-20-11-7-18(8-12-20)24(27)30-22-14-4-16(15-23(22)29-2)3-13-21(26)17-5-9-19(25)10-6-17/h3-15H,1-2H3/b13-3+
InChIKeyIBAGREBPWOQKBQ-QLKAYGNNSA-N
MW422.86 g/mol
LogP5.47
Rot. Bonds7

About [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate

[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate (PubChem CID 6267532) has the molecular formula C24H19ClO5 and a molecular weight of 422.86 g/mol. Its IUPAC name is [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
PubChem CID6267532
Molecular FormulaC24H19ClO5
Molecular Weight422.86 g/mol
Exact Mass422.09
IUPAC Name[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2OC)cc1
InChIInChI=1S/C24H19ClO5/c1-28-20-11-7-18(8-12-20)24(27)30-22-14-4-16(15-23(22)29-2)3-13-21(26)17-5-9-19(25)10-6-17/h3-15H,1-2H3/b13-3+
InChIKeyIBAGREBPWOQKBQ-QLKAYGNNSA-N
XLogP5.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.86
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 6124819
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 91690018
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3509938
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate
CID 19171170
[2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate
CID 2919124
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125059
[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6124128
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
CID 5108538
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate
CID 6125805

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate (CID 6267532) is [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2OC)cc1.
What is the InChIKey of [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate?
The InChIKey is IBAGREBPWOQKBQ-QLKAYGNNSA-N. The full InChI is InChI=1S/C24H19ClO5/c1-28-20-11-7-18(8-12-20)24(27)30-22-14-4-16(15-23(22)29-2)3-13-21(26)17-5-9-19(25)10-6-17/h3-15H,1-2H3/b13-3+.
What are the key properties of [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate?
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 422.86 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 6267532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).