[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone

C28H29BrClNO4 — CID 58677507

IUPAC[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone
SMILESCc1cc(Br)ccc1Nc1ccc(C(=O)c2ccc(OCCOC3CCCCO3)cc2C)c(Cl)c1
InChIInChI=1S/C28H29BrClNO4/c1-18-16-22(33-13-14-35-27-5-3-4-12-34-27)8-10-23(18)28(32)24-9-7-21(17-25(24)30)31-26-11-6-20(29)15-19(26)2/h6-11,15-17,27,31H,3-5,12-14H2,1-2H3
InChIKeyAOACBFXEGYRILF-UHFFFAOYSA-N
MW558.90 g/mol
LogP7.62
Rot. Bonds9

About [4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone

[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone (PubChem CID 58677507) has the molecular formula C28H29BrClNO4 and a molecular weight of 558.90 g/mol. Its IUPAC name is [4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone
PubChem CID58677507
Molecular FormulaC28H29BrClNO4
Molecular Weight558.90 g/mol
Exact Mass557.10
IUPAC Name[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone
SMILESCc1cc(Br)ccc1Nc1ccc(C(=O)c2ccc(OCCOC3CCCCO3)cc2C)c(Cl)c1
InChIInChI=1S/C28H29BrClNO4/c1-18-16-22(33-13-14-35-27-5-3-4-12-34-27)8-10-23(18)28(32)24-9-7-21(17-25(24)30)31-26-11-6-20(29)15-19(26)2/h6-11,15-17,27,31H,3-5,12-14H2,1-2H3
InChIKeyAOACBFXEGYRILF-UHFFFAOYSA-N
XLogP7.62
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane
CID 67314274
[4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methyl-4-prop-2-enoxyphenyl)methanone
CID 58677525
N'-[5-bromo-2-[3-chloro-4-(2-methyl-4-prop-2-enoxybenzoyl)anilino]phenyl]butanediamide
CID 141106483
[4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone
CID 11785901
[2-chloro-4-[2-methyl-4-(trifluoromethoxy)anilino]phenyl]-(2-methylphenyl)methanone
CID 11235486
[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-phenylmethanone
CID 165391674
2-bromo-3-methyl-5-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 178150765
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 90411719
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
CID 102002140
N-[4-(4-bromo-2-methylanilino)phenyl]oxolane-2-carboxamide
CID 112989098

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone?
The IUPAC name of [4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone (CID 58677507) is [4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone.
What is the SMILES notation for [4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone?
The canonical SMILES for [4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone is Cc1cc(Br)ccc1Nc1ccc(C(=O)c2ccc(OCCOC3CCCCO3)cc2C)c(Cl)c1.
What is the InChIKey of [4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone?
The InChIKey is AOACBFXEGYRILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClNO4/c1-18-16-22(33-13-14-35-27-5-3-4-12-34-27)8-10-23(18)28(32)24-9-7-21(17-25(24)30)31-26-11-6-20(29)15-19(26)2/h6-11,15-17,27,31H,3-5,12-14H2,1-2H3.
What are the key properties of [4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone?
[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone has a molecular weight of 558.90 g/mol, XLogP of 7.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone is sourced from PubChem (CID 58677507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).