(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one

C24H16BrClO2 — CID 175919644

IUPAC(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H16BrClO2/c25-20-13-11-19(12-14-20)23(27)15-9-17-5-7-18(8-6-17)10-16-24(28)21-3-1-2-4-22(21)26/h1-16H/b15-9+,16-10+
InChIKeyPHCIWRPQSRTADB-KAVGSWPWSA-N
MW451.75 g/mol
LogP6.89
Rot. Bonds6

About (E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one (PubChem CID 175919644) has the molecular formula C24H16BrClO2 and a molecular weight of 451.75 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
PubChem CID175919644
Molecular FormulaC24H16BrClO2
Molecular Weight451.75 g/mol
Exact Mass450.00
IUPAC Name(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H16BrClO2/c25-20-13-11-19(12-14-20)23(27)15-9-17-5-7-18(8-6-17)10-16-24(28)21-3-1-2-4-22(21)26/h1-16H/b15-9+,16-10+
InChIKeyPHCIWRPQSRTADB-KAVGSWPWSA-N
XLogP6.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.75
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6125386
(E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359486
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 131632724
(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one
CID 7125888
N-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2-(2-chlorophenoxy)acetamide
CID 4146678
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
N-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide
CID 171390806

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one (CID 175919644) is (E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
The InChIKey is PHCIWRPQSRTADB-KAVGSWPWSA-N. The full InChI is InChI=1S/C24H16BrClO2/c25-20-13-11-19(12-14-20)23(27)15-9-17-5-7-18(8-6-17)10-16-24(28)21-3-1-2-4-22(21)26/h1-16H/b15-9+,16-10+.
What are the key properties of (E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one has a molecular weight of 451.75 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 175919644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).