2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid

C16H18ClNO4 — CID 53270356

IUPAC2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C16H18ClNO4/c1-9-7-13(14(22-2)8-12(9)17)18-15(19)10-5-3-4-6-11(10)16(20)21/h7-8H,3-6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyAXGHIOSGUIBYKU-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.55
Rot. Bonds4

About 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid

2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 53270356) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID53270356
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C16H18ClNO4/c1-9-7-13(14(22-2)8-12(9)17)18-15(19)10-5-3-4-6-11(10)16(20)21/h7-8H,3-6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyAXGHIOSGUIBYKU-UHFFFAOYSA-N
XLogP3.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 53270694
N-(4-chloro-2-methoxy-5-methylphenyl)-2,6-dihydroxybenzamide
CID 107688924
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methoxy-4-methylbenzamide
CID 9083792
N-(4-chloro-2-methoxy-5-methylphenyl)-4-iodobenzamide
CID 1297130
N-(4-chloro-2-methoxy-5-methylphenyl)-2-piperidin-1-ylsulfonylbenzamide
CID 31289322
N-(4-chloro-2-methoxy-5-methylphenyl)-2-piperidin-1-yl-1,3-thiazole-4-carboxamide
CID 166294874
N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-dimethylbenzamide
CID 2107284
N-(4-chloro-2-methoxy-5-methylphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362870
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(methylamino)benzamide
CID 60680092
N-(4-chloro-2-methoxy-5-methylphenyl)-1H-pyrazole-4-carboxamide
CID 43532961
1-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050654
3,5-diamino-N-(4-chloro-2-methoxy-5-methylphenyl)benzamide
CID 61091211

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid (CID 53270356) is 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid is COc1cc(Cl)c(C)cc1NC(=O)C1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is AXGHIOSGUIBYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-9-7-13(14(22-2)8-12(9)17)18-15(19)10-5-3-4-6-11(10)16(20)21/h7-8H,3-6H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid?
2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 323.78 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 53270356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).