[4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone

C46H43BrCl2N2O6 — CID 158598925

IUPAC[4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1ccc(Nc2ccc(Br)cc2COCCO)cc1Cl.Cc1ccccc1C(=O)c1ccc(Nc2ccccc2COCCO)cc1Cl
InChIInChI=1S/C23H21BrClNO3.C23H22ClNO3/c1-15-4-2-3-5-19(15)23(28)20-8-7-18(13-21(20)25)26-22-9-6-17(24)12-16(22)14-29-11-10-27;1-16-6-2-4-8-19(16)23(27)20-11-10-18(14-21(20)24)25-22-9-5-3-7-17(22)15-28-13-12-26/h2-9,12-13,26-27H,10-11,14H2,1H3;2-11,14,25-26H,12-13,15H2,1H3
InChIKeyHVJOSXBPYOZETJ-UHFFFAOYSA-N
MW870.67 g/mol
LogP11.03
Rot. Bonds16

About [4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone

[4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone (PubChem CID 158598925) has the molecular formula C46H43BrCl2N2O6 and a molecular weight of 870.67 g/mol. Its IUPAC name is [4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
PubChem CID158598925
Molecular FormulaC46H43BrCl2N2O6
Molecular Weight870.67 g/mol
Exact Mass868.17
IUPAC Name[4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1ccc(Nc2ccc(Br)cc2COCCO)cc1Cl.Cc1ccccc1C(=O)c1ccc(Nc2ccccc2COCCO)cc1Cl
InChIInChI=1S/C23H21BrClNO3.C23H22ClNO3/c1-15-4-2-3-5-19(15)23(28)20-8-7-18(13-21(20)25)26-22-9-6-17(24)12-16(22)14-29-11-10-27;1-16-6-2-4-8-19(16)23(27)20-11-10-18(14-21(20)24)25-22-9-5-3-7-17(22)15-28-13-12-26/h2-9,12-13,26-27H,10-11,14H2,1H3;2-11,14,25-26H,12-13,15H2,1H3
InChIKeyHVJOSXBPYOZETJ-UHFFFAOYSA-N
XLogP11.03
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.67
LogP ≤ 511.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone with MolForge

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Related Compounds

[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 10294143
[2-chloro-4-[2-[2-(2-hydroxyethoxy)ethoxymethyl]anilino]phenyl]-(2-methylphenyl)methanone
CID 10203602
[4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone
CID 142756486
[2-chloro-4-[2-(1-hydroxypropoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174459
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018
[4-(2-amino-5-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 22480519
ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate
CID 10178711
N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide
CID 22174482
[2-chloro-4-[2-(difluoromethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174560
1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea
CID 12992830
2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid
CID 22174552
[2-chloro-4-[2-methyl-4-(trifluoromethoxy)anilino]phenyl]-(2-methylphenyl)methanone
CID 11235486

Frequently Asked Questions

What is the IUPAC name of [4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone?
The IUPAC name of [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) is [4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1ccc(Nc2ccc(Br)cc2COCCO)cc1Cl.Cc1ccccc1C(=O)c1ccc(Nc2ccccc2COCCO)cc1Cl.
What is the InChIKey of [4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone?
The InChIKey is HVJOSXBPYOZETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClNO3.C23H22ClNO3/c1-15-4-2-3-5-19(15)23(28)20-8-7-18(13-21(20)25)26-22-9-6-17(24)12-16(22)14-29-11-10-27;1-16-6-2-4-8-19(16)23(27)20-11-10-18(14-21(20)24)25-22-9-5-3-7-17(22)15-28-13-12-26/h2-9,12-13,26-27H,10-11,14H2,1H3;2-11,14,25-26H,12-13,15H2,1H3.
What are the key properties of [4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone?
[4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone has a molecular weight of 870.67 g/mol, XLogP of 11.03, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-bromo-2-(2-hydroxyethoxymethyl)anilino]-2-chlorophenyl]-(2-methylphenyl)methanone;[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone is sourced from PubChem (CID 158598925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).