4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid

C27H23BrClNO7 — CID 11758104

IUPAC4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid
SMILESCc1ccccc1C(=O)c1ccc(N(C(=O)OCOC(=O)CCC(=O)O)c2ccc(Br)cc2C)cc1Cl
InChIInChI=1S/C27H23BrClNO7/c1-16-5-3-4-6-20(16)26(34)21-9-8-19(14-22(21)29)30(23-10-7-18(28)13-17(23)2)27(35)37-15-36-25(33)12-11-24(31)32/h3-10,13-14H,11-12,15H2,1-2H3,(H,31,32)
InChIKeyKWXFRKSZAROGDT-UHFFFAOYSA-N
MW588.84 g/mol
LogP6.59
Rot. Bonds9

About 4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid

4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid (PubChem CID 11758104) has the molecular formula C27H23BrClNO7 and a molecular weight of 588.84 g/mol. Its IUPAC name is 4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid
PubChem CID11758104
Molecular FormulaC27H23BrClNO7
Molecular Weight588.84 g/mol
Exact Mass587.03
IUPAC Name4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid
SMILESCc1ccccc1C(=O)c1ccc(N(C(=O)OCOC(=O)CCC(=O)O)c2ccc(Br)cc2C)cc1Cl
InChIInChI=1S/C27H23BrClNO7/c1-16-5-3-4-6-20(16)26(34)21-9-8-19(14-22(21)29)30(23-10-7-18(28)13-17(23)2)27(35)37-15-36-25(33)12-11-24(31)32/h3-10,13-14H,11-12,15H2,1-2H3,(H,31,32)
InChIKeyKWXFRKSZAROGDT-UHFFFAOYSA-N
XLogP6.59
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.84
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl (E)-pent-3-enoate
CID 10255750
[[3-chloro-4-(2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 2-cyclopropylacetate
CID 10458993
[[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamoyl]oxymethyl 3-methylbutanoate
CID 10007605
(4-bromo-2-methylphenyl)-(2-methylphenyl)methanone
CID 11150419
(5-bromo-2-methylphenyl)-(2-chlorophenyl)methanone
CID 114963344
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018
[3-chloro-4-(4-chloro-2-methylbenzoyl)phenyl]-(4-fluoro-2-methylphenyl)carbamic acid
CID 91484056
(4-bromo-2-methylphenyl)-(2,4-dichlorophenyl)methanone
CID 63492688
[4-(2-amino-5-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 22480519
1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one
CID 82777939
(4-bromo-2-methylphenyl)-(2-chloro-4,5-dimethylphenyl)methanone
CID 113319354
3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid
CID 117013376

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid (CID 11758104) is 4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid is Cc1ccccc1C(=O)c1ccc(N(C(=O)OCOC(=O)CCC(=O)O)c2ccc(Br)cc2C)cc1Cl.
What is the InChIKey of 4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid?
The InChIKey is KWXFRKSZAROGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrClNO7/c1-16-5-3-4-6-20(16)26(34)21-9-8-19(14-22(21)29)30(23-10-7-18(28)13-17(23)2)27(35)37-15-36-25(33)12-11-24(31)32/h3-10,13-14H,11-12,15H2,1-2H3,(H,31,32).
What are the key properties of 4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid?
4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid has a molecular weight of 588.84 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromo-2-methylphenyl)-[3-chloro-4-(2-methylbenzoyl)phenyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 11758104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).