[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

C21H22ClNO4 — CID 32698206

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C21H22ClNO4/c1-14-5-6-17(12-15(14)2)19(24)13-27-20(25)4-3-11-23-21(26)16-7-9-18(22)10-8-16/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,26)
InChIKeyBRLHTTCXAXSRHP-UHFFFAOYSA-N
MW387.86 g/mol
LogP3.89
Rot. Bonds8

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 32698206) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID32698206
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C21H22ClNO4/c1-14-5-6-17(12-15(14)2)19(24)13-27-20(25)4-3-11-23-21(26)16-7-9-18(22)10-8-16/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,26)
InChIKeyBRLHTTCXAXSRHP-UHFFFAOYSA-N
XLogP3.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 4795054
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 42973095
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827856
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 30051564
[2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 78762583
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827110
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 2116223
(2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 2493229
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27237628
bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate
CID 3270757
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (CID 32698206) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is Cc1ccc(C(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is BRLHTTCXAXSRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-14-5-6-17(12-15(14)2)19(24)13-27-20(25)4-3-11-23-21(26)16-7-9-18(22)10-8-16/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,26).
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 387.86 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 32698206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).