[4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone

C23H20BrClN2O2 — CID 58677525

IUPAC[4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)c2ccc(Nc3ccc(Br)cc3N)cc2Cl)c(C)c1
InChIInChI=1S/C23H20BrClN2O2/c1-3-10-29-17-6-8-18(14(2)11-17)23(28)19-7-5-16(13-20(19)25)27-22-9-4-15(24)12-21(22)26/h3-9,11-13,27H,1,10,26H2,2H3
InChIKeyNBPFWQAVDLZYOP-UHFFFAOYSA-N
MW471.78 g/mol
LogP6.53
Rot. Bonds7

About [4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone

[4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone (PubChem CID 58677525) has the molecular formula C23H20BrClN2O2 and a molecular weight of 471.78 g/mol. Its IUPAC name is [4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone
PubChem CID58677525
Molecular FormulaC23H20BrClN2O2
Molecular Weight471.78 g/mol
Exact Mass470.04
IUPAC Name[4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)c2ccc(Nc3ccc(Br)cc3N)cc2Cl)c(C)c1
InChIInChI=1S/C23H20BrClN2O2/c1-3-10-29-17-6-8-18(14(2)11-17)23(28)19-7-5-16(13-20(19)25)27-22-9-4-15(24)12-21(22)26/h3-9,11-13,27H,1,10,26H2,2H3
InChIKeyNBPFWQAVDLZYOP-UHFFFAOYSA-N
XLogP6.53
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.78
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide
CID 141106483
[4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone
CID 58677636
[4-(3-bromo-2-methylanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanone
CID 69341741
[4-(2-amino-5-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 22480519
[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone
CID 58677507
[4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone
CID 142756486
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018
[4-(4-bromoanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanethione
CID 141030970
[4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 158598925
[2-chloro-4-[2-methyl-4-(trifluoromethoxy)anilino]phenyl]-(2-methylphenyl)methanone
CID 11235486
2-amino-5-prop-2-enoxybenzoic acid
CID 57155191
(4-amino-2-chlorophenyl)-[4-(2-methoxyethoxy)-2-methylphenyl]methanone
CID 67314649

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone?
The IUPAC name of [4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone (CID 58677525) is [4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone is C=CCOc1ccc(C(=O)c2ccc(Nc3ccc(Br)cc3N)cc2Cl)c(C)c1.
What is the InChIKey of [4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone?
The InChIKey is NBPFWQAVDLZYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN2O2/c1-3-10-29-17-6-8-18(14(2)11-17)23(28)19-7-5-16(13-20(19)25)27-22-9-4-15(24)12-21(22)26/h3-9,11-13,27H,1,10,26H2,2H3.
What are the key properties of [4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone?
[4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone has a molecular weight of 471.78 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 58677525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).