(Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one

C22H18BrNO2 — CID 141419848

IUPAC(Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one
SMILESCOc1ccc(N/C(=C\C(=O)c2ccccc2)c2ccccc2)c(Br)c1
InChIInChI=1S/C22H18BrNO2/c1-26-18-12-13-20(19(23)14-18)24-21(16-8-4-2-5-9-16)15-22(25)17-10-6-3-7-11-17/h2-15,24H,1H3/b21-15-
InChIKeyNGYPCNYVYPOYDE-QNGOZBTKSA-N
MW408.30 g/mol
LogP5.79
Rot. Bonds6

About (Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one

(Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one (PubChem CID 141419848) has the molecular formula C22H18BrNO2 and a molecular weight of 408.30 g/mol. Its IUPAC name is (Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one
PubChem CID141419848
Molecular FormulaC22H18BrNO2
Molecular Weight408.30 g/mol
Exact Mass407.05
IUPAC Name(Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one
SMILESCOc1ccc(N/C(=C\C(=O)c2ccccc2)c2ccccc2)c(Br)c1
InChIInChI=1S/C22H18BrNO2/c1-26-18-12-13-20(19(23)14-18)24-21(16-8-4-2-5-9-16)15-22(25)17-10-6-3-7-11-17/h2-15,24H,1H3/b21-15-
InChIKeyNGYPCNYVYPOYDE-QNGOZBTKSA-N
XLogP5.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one
CID 15112394
3-(4-methoxyanilino)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 4672353
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
(E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one
CID 166437412
1-(2-bromo-4-methoxyphenyl)-3-propan-2-ylurea
CID 86768816
N-[2-[[3-(4-chlorophenyl)-3-oxo-1-phenylprop-1-enyl]amino]phenyl]acetamide
CID 175155233
2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
CID 619819
3-(4-methoxyanilino)-1-phenylpent-2-en-1-one
CID 3777683
N-(2-bromophenyl)-4-methoxybenzamide
CID 5176555
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442
(E)-3-(4-methoxyphenyl)-1-phenylpent-2-en-1-one
CID 135075979
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one?
The IUPAC name of (Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one (CID 141419848) is (Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one is COc1ccc(N/C(=C\C(=O)c2ccccc2)c2ccccc2)c(Br)c1.
What is the InChIKey of (Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one?
The InChIKey is NGYPCNYVYPOYDE-QNGOZBTKSA-N. The full InChI is InChI=1S/C22H18BrNO2/c1-26-18-12-13-20(19(23)14-18)24-21(16-8-4-2-5-9-16)15-22(25)17-10-6-3-7-11-17/h2-15,24H,1H3/b21-15-.
What are the key properties of (Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one?
(Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one has a molecular weight of 408.30 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 141419848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).