ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate

C23H20ClNO3 — CID 10178711

IUPACethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1
InChIInChI=1S/C23H20ClNO3/c1-3-28-23(27)19-10-6-7-11-21(19)25-16-12-13-18(20(24)14-16)22(26)17-9-5-4-8-15(17)2/h4-14,25H,3H2,1-2H3
InChIKeyKTTSNRPTYCFLIB-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.80
Rot. Bonds6

About ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate

ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate (PubChem CID 10178711) has the molecular formula C23H20ClNO3 and a molecular weight of 393.87 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate
PubChem CID10178711
Molecular FormulaC23H20ClNO3
Molecular Weight393.87 g/mol
Exact Mass393.11
IUPAC Nameethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1
InChIInChI=1S/C23H20ClNO3/c1-3-28-23(27)19-10-6-7-11-21(19)25-16-12-13-18(20(24)14-16)22(26)17-9-5-4-8-15(17)2/h4-14,25H,3H2,1-2H3
InChIKeyKTTSNRPTYCFLIB-UHFFFAOYSA-N
XLogP5.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-chloro-4-[N-hydroxy-C-(2-methylphenyl)carbonimidoyl]anilino]benzoate
CID 87790844
[2-chloro-4-[2-(difluoromethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174560
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
[2-chloro-4-[2-(1-hydroxypropoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174459
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 10294143
[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
[2-chloro-4-[2-[2-(2-hydroxyethoxy)ethoxymethyl]anilino]phenyl]-(2-methylphenyl)methanone
CID 10203602
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018
1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea
CID 12992830
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate?
The IUPAC name of ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate (CID 10178711) is ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate.
What is the SMILES notation for ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate?
The canonical SMILES for ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate is CCOC(=O)c1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate?
The InChIKey is KTTSNRPTYCFLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3/c1-3-28-23(27)19-10-6-7-11-21(19)25-16-12-13-18(20(24)14-16)22(26)17-9-5-4-8-15(17)2/h4-14,25H,3H2,1-2H3.
What are the key properties of ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate?
ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate has a molecular weight of 393.87 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate is sourced from PubChem (CID 10178711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).