[4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone

C22H19BrClNO2 — CID 142756486

IUPAC[4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone
SMILESCc1cc(Nc2ccc(Br)cc2CCO)ccc1C(=O)c1ccccc1Cl
InChIInChI=1S/C22H19BrClNO2/c1-14-12-17(25-21-9-6-16(23)13-15(21)10-11-26)7-8-18(14)22(27)19-4-2-3-5-20(19)24/h2-9,12-13,25-26H,10-11H2,1H3
InChIKeyPKHRYWBYUKQKDE-UHFFFAOYSA-N
MW444.76 g/mol
LogP5.92
Rot. Bonds6

About [4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone

[4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone (PubChem CID 142756486) has the molecular formula C22H19BrClNO2 and a molecular weight of 444.76 g/mol. Its IUPAC name is [4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone
PubChem CID142756486
Molecular FormulaC22H19BrClNO2
Molecular Weight444.76 g/mol
Exact Mass443.03
IUPAC Name[4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone
SMILESCc1cc(Nc2ccc(Br)cc2CCO)ccc1C(=O)c1ccccc1Cl
InChIInChI=1S/C22H19BrClNO2/c1-14-12-17(25-21-9-6-16(23)13-15(21)10-11-26)7-8-18(14)22(27)19-4-2-3-5-20(19)24/h2-9,12-13,25-26H,10-11H2,1H3
InChIKeyPKHRYWBYUKQKDE-UHFFFAOYSA-N
XLogP5.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[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
[4-(2-amino-5-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 22480519
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018
N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide
CID 22174482
[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 10294143
[4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone
CID 58677525
[2-chloro-4-[2-[2-(2-hydroxyethoxy)ethoxymethyl]anilino]phenyl]-(2-methylphenyl)methanone
CID 10203602
(5-bromo-2-methylphenyl)-(2-chlorophenyl)methanone
CID 114963344
N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide
CID 141106483
(4-bromo-2-methylphenyl)-(2-methylphenyl)methanone
CID 11150419
[4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone
CID 58677636
(2-chlorophenyl)-(2,4-dibromophenyl)methanone
CID 107944284

Frequently Asked Questions

What is the IUPAC name of [4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone (CID 142756486) is [4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone is Cc1cc(Nc2ccc(Br)cc2CCO)ccc1C(=O)c1ccccc1Cl.
What is the InChIKey of [4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone?
The InChIKey is PKHRYWBYUKQKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClNO2/c1-14-12-17(25-21-9-6-16(23)13-15(21)10-11-26)7-8-18(14)22(27)19-4-2-3-5-20(19)24/h2-9,12-13,25-26H,10-11H2,1H3.
What are the key properties of [4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone?
[4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone has a molecular weight of 444.76 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 142756486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).