methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate

C15H18ClNO4 — CID 54433742

IUPACmethyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate
SMILESCCC(=O)C(CCC(=O)OC)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO4/c1-3-13(18)12(8-9-14(19)21-2)17-15(20)10-4-6-11(16)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,17,20)
InChIKeyWJHHTDXOPYADCN-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.37
Rot. Bonds7

About methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate

methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate (PubChem CID 54433742) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate
PubChem CID54433742
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Namemethyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate
SMILESCCC(=O)C(CCC(=O)OC)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO4/c1-3-13(18)12(8-9-14(19)21-2)17-15(20)10-4-6-11(16)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,17,20)
InChIKeyWJHHTDXOPYADCN-UHFFFAOYSA-N
XLogP2.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780601
2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780716
2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103219400
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107998150
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
4-chloro-N-propan-2-ylbenzamide
CID 24045
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820376
2-[(2,4-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780822

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate?
The IUPAC name of methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate (CID 54433742) is methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate.
What is the SMILES notation for methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate?
The canonical SMILES for methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate is CCC(=O)C(CCC(=O)OC)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate?
The InChIKey is WJHHTDXOPYADCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-3-13(18)12(8-9-14(19)21-2)17-15(20)10-4-6-11(16)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,17,20).
What are the key properties of methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate?
methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate has a molecular weight of 311.76 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate is sourced from PubChem (CID 54433742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).