6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C18H23NO4 — CID 2933378

IUPAC6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCOc1ccc(NC(=O)C2CC(C)=C(C)CC2C(=O)O)cc1
InChIInChI=1S/C18H23NO4/c1-4-23-14-7-5-13(6-8-14)19-17(20)15-9-11(2)12(3)10-16(15)18(21)22/h5-8,15-16H,4,9-10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyHSLAJWAACNATSJ-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.47
Rot. Bonds5

About 6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2933378) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID2933378
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCOc1ccc(NC(=O)C2CC(C)=C(C)CC2C(=O)O)cc1
InChIInChI=1S/C18H23NO4/c1-4-23-14-7-5-13(6-8-14)19-17(20)15-9-11(2)12(3)10-16(15)18(21)22/h5-8,15-16H,4,9-10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyHSLAJWAACNATSJ-UHFFFAOYSA-N
XLogP3.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 2933378) is 6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CCOc1ccc(NC(=O)C2CC(C)=C(C)CC2C(=O)O)cc1.
What is the InChIKey of 6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is HSLAJWAACNATSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-23-14-7-5-13(6-8-14)19-17(20)15-9-11(2)12(3)10-16(15)18(21)22/h5-8,15-16H,4,9-10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2933378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).