[4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone

C22H17BrClFN2O4 — CID 58677636

IUPAC[4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone
SMILESCc1cc(OCCF)ccc1C(=O)c1ccc(Nc2ccc(Br)cc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H17BrClFN2O4/c1-13-10-16(31-9-8-25)4-6-17(13)22(28)18-5-3-15(12-19(18)24)26-20-7-2-14(23)11-21(20)27(29)30/h2-7,10-12,26H,8-9H2,1H3
InChIKeyAGKHRKSGHYUOEB-UHFFFAOYSA-N
MW507.74 g/mol
LogP6.64
Rot. Bonds8

About [4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone

[4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone (PubChem CID 58677636) has the molecular formula C22H17BrClFN2O4 and a molecular weight of 507.74 g/mol. Its IUPAC name is [4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone.

Molecular Properties

Compound Name[4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone
PubChem CID58677636
Molecular FormulaC22H17BrClFN2O4
Molecular Weight507.74 g/mol
Exact Mass506.00
IUPAC Name[4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone
SMILESCc1cc(OCCF)ccc1C(=O)c1ccc(Nc2ccc(Br)cc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H17BrClFN2O4/c1-13-10-16(31-9-8-25)4-6-17(13)22(28)18-5-3-15(12-19(18)24)26-20-7-2-14(23)11-21(20)27(29)30/h2-7,10-12,26H,8-9H2,1H3
InChIKeyAGKHRKSGHYUOEB-UHFFFAOYSA-N
XLogP6.64
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.74
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone
CID 58677525
4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid
CID 63499500
[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone
CID 58677507
N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide
CID 141106483
[4-(3-bromo-2-methylanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanone
CID 69341741
[4-[4-bromo-2-(2-hydroxyethyl)anilino]-2-methylphenyl]-(2-chlorophenyl)methanone
CID 142756486
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
[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-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
[4-(2-amino-5-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 22480519
[2-chloro-4-[2-methyl-4-(trifluoromethoxy)anilino]phenyl]-(2-methylphenyl)methanone
CID 11235486
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone?
The IUPAC name of [4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone (CID 58677636) is [4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone.
What is the SMILES notation for [4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone?
The canonical SMILES for [4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone is Cc1cc(OCCF)ccc1C(=O)c1ccc(Nc2ccc(Br)cc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of [4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone?
The InChIKey is AGKHRKSGHYUOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClFN2O4/c1-13-10-16(31-9-8-25)4-6-17(13)22(28)18-5-3-15(12-19(18)24)26-20-7-2-14(23)11-21(20)27(29)30/h2-7,10-12,26H,8-9H2,1H3.
What are the key properties of [4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone?
[4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone has a molecular weight of 507.74 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone is sourced from PubChem (CID 58677636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).