[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate

C23H16BrClO4 — CID 6125386

IUPAC[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C23H16BrClO4/c1-28-22-14-15(6-12-20(26)16-8-10-17(24)11-9-16)7-13-21(22)29-23(27)18-4-2-3-5-19(18)25/h2-14H,1H3/b12-6+
InChIKeyKJQKOPKGPYBDDI-WUXMJOGZSA-N
MW471.73 g/mol
LogP6.23
Rot. Bonds6

About [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate

[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate (PubChem CID 6125386) has the molecular formula C23H16BrClO4 and a molecular weight of 471.73 g/mol. Its IUPAC name is [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
PubChem CID6125386
Molecular FormulaC23H16BrClO4
Molecular Weight471.73 g/mol
Exact Mass469.99
IUPAC Name[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
SMILESCOc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C23H16BrClO4/c1-28-22-14-15(6-12-20(26)16-8-10-17(24)11-9-16)7-13-21(22)29-23(27)18-4-2-3-5-19(18)25/h2-14H,1H3/b12-6+
InChIKeyKJQKOPKGPYBDDI-WUXMJOGZSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.73
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate
CID 6125226
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate
CID 6125805
(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 175919644
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 6124819
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6124891
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate
CID 20998447
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 6125318
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate (CID 6125386) is [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate is COc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate?
The InChIKey is KJQKOPKGPYBDDI-WUXMJOGZSA-N. The full InChI is InChI=1S/C23H16BrClO4/c1-28-22-14-15(6-12-20(26)16-8-10-17(24)11-9-16)7-13-21(22)29-23(27)18-4-2-3-5-19(18)25/h2-14H,1H3/b12-6+.
What are the key properties of [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate?
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate has a molecular weight of 471.73 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 6125386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).