4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid

C16H18ClNO4 — CID 70510558

IUPAC4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid
SMILESCOC(=O)C(C)CC(C#N)(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C16H18ClNO4/c1-11(15(21)22-2)9-16(10-18,8-7-14(19)20)12-5-3-4-6-13(12)17/h3-6,11H,7-9H2,1-2H3,(H,19,20)
InChIKeyCGMPXTWBWKXHRK-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.17
Rot. Bonds7

About 4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid

4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid (PubChem CID 70510558) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid
PubChem CID70510558
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid
SMILESCOC(=O)C(C)CC(C#N)(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C16H18ClNO4/c1-11(15(21)22-2)9-16(10-18,8-7-14(19)20)12-5-3-4-6-13(12)17/h3-6,11H,7-9H2,1-2H3,(H,19,20)
InChIKeyCGMPXTWBWKXHRK-UHFFFAOYSA-N
XLogP3.17
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[2-(2-chlorophenyl)-2-cyanobutyl]carbamate
CID 172745935
methyl 2-amino-2-(2-chlorophenyl)-4-cyanobutanoate
CID 71181940
2-(2-chlorophenyl)-3-cyano-2-methylpropanoic acid
CID 117049468
methyl 3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 43398429
methyl (2R)-3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 93035184
methyl 2-methyl-3-phenylpropanoate
CID 11105919
4-methoxy-3-methyl-4-oxobutanoic acid;phenol
CID 68856622
2-(2-chlorophenyl)-2-[2-(dimethylamino)ethyl]-4-phenylbutanenitrile
CID 13316570
(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate
CID 177426397
methyl (2R)-4,4,4-trichloro-2-methylbutanoate
CID 6932681
4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid
CID 70548367
methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate
CID 20610296

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid?
The IUPAC name of 4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid (CID 70510558) is 4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid?
The canonical SMILES for 4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid is COC(=O)C(C)CC(C#N)(CCC(=O)O)c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid?
The InChIKey is CGMPXTWBWKXHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-11(15(21)22-2)9-16(10-18,8-7-14(19)20)12-5-3-4-6-13(12)17/h3-6,11H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid?
4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid has a molecular weight of 323.78 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-4-cyano-7-methoxy-6-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 70510558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).