(2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate

C18H17Cl2NO3 — CID 18279335

IUPAC(2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCc1ccc(Cl)c(OC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H17Cl2NO3/c1-12-4-9-15(20)16(11-12)24-17(22)3-2-10-21-18(23)13-5-7-14(19)8-6-13/h4-9,11H,2-3,10H2,1H3,(H,21,23)
InChIKeyQQWJFYKIHGXCOU-UHFFFAOYSA-N
MW366.24 g/mol
LogP4.42
Rot. Bonds6

About (2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate

(2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 18279335) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID18279335
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Name(2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCc1ccc(Cl)c(OC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H17Cl2NO3/c1-12-4-9-15(20)16(11-12)24-17(22)3-2-10-21-18(23)13-5-7-14(19)8-6-13/h4-9,11H,2-3,10H2,1H3,(H,21,23)
InChIKeyQQWJFYKIHGXCOU-UHFFFAOYSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 2493229
(2-chloro-5-methylphenyl) pentanoate
CID 78780315
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate
CID 91692766
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
(4-propoxyphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 26197497
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 32698206
[2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 78762583
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
[2-(methylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 4795054
2,5-dichloro-N-[2-[(4-methylbenzoyl)amino]ethyl]benzamide
CID 108537980
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of (2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate (CID 18279335) is (2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for (2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for (2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate is Cc1ccc(Cl)c(OC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is QQWJFYKIHGXCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c1-12-4-9-15(20)16(11-12)24-17(22)3-2-10-21-18(23)13-5-7-14(19)8-6-13/h4-9,11H,2-3,10H2,1H3,(H,21,23).
What are the key properties of (2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate?
(2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 366.24 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 18279335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).