6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H19NO7 — CID 2932721

IUPAC6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1cc(NC(=O)C2CC=CCC2C(=O)O)cc(C(=O)OC)c1
InChIInChI=1S/C18H19NO7/c1-25-17(23)10-7-11(18(24)26-2)9-12(8-10)19-15(20)13-5-3-4-6-14(13)16(21)22/h3-4,7-9,13-14H,5-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyZHGKNVQOCHEZKF-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.87
Rot. Bonds5

About 6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2932721) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is 6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2932721
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1cc(NC(=O)C2CC=CCC2C(=O)O)cc(C(=O)OC)c1
InChIInChI=1S/C18H19NO7/c1-25-17(23)10-7-11(18(24)26-2)9-12(8-10)19-15(20)13-5-3-4-6-14(13)16(21)22/h3-4,7-9,13-14H,5-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyZHGKNVQOCHEZKF-UHFFFAOYSA-N
XLogP1.87
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2932721) is 6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is COC(=O)c1cc(NC(=O)C2CC=CCC2C(=O)O)cc(C(=O)OC)c1.
What is the InChIKey of 6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZHGKNVQOCHEZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7/c1-25-17(23)10-7-11(18(24)26-2)9-12(8-10)19-15(20)13-5-3-4-6-14(13)16(21)22/h3-4,7-9,13-14H,5-6H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 361.35 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2932721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).