6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C17H21NO5 — CID 2965103

IUPAC6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(CNC(=O)C2CC=CCC2C(=O)O)cc1OC
InChIInChI=1S/C17H21NO5/c1-22-14-8-7-11(9-15(14)23-2)10-18-16(19)12-5-3-4-6-13(12)17(20)21/h3-4,7-9,12-13H,5-6,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNXUJBKNZBPNQHM-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.99
Rot. Bonds6

About 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2965103) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2965103
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(CNC(=O)C2CC=CCC2C(=O)O)cc1OC
InChIInChI=1S/C17H21NO5/c1-22-14-8-7-11(9-15(14)23-2)10-18-16(19)12-5-3-4-6-13(12)17(20)21/h3-4,7-9,12-13H,5-6,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNXUJBKNZBPNQHM-UHFFFAOYSA-N
XLogP1.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2965103) is 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1ccc(CNC(=O)C2CC=CCC2C(=O)O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NXUJBKNZBPNQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-22-14-8-7-11(9-15(14)23-2)10-18-16(19)12-5-3-4-6-13(12)17(20)21/h3-4,7-9,12-13H,5-6,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2965103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).