6-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H19NO4 — CID 2919279

IUPAC6-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1ccccc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H19NO4/c1-2-21-14-10-6-5-9-13(14)17-15(18)11-7-3-4-8-12(11)16(19)20/h3-6,9-12H,2,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyBXMZZSHWSMMCFA-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.69
Rot. Bonds5

About 6-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2919279) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 6-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2919279
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name6-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1ccccc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H19NO4/c1-2-21-14-10-6-5-9-13(14)17-15(18)11-7-3-4-8-12(11)16(19)20/h3-6,9-12H,2,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyBXMZZSHWSMMCFA-UHFFFAOYSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.69
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-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2919279) is 6-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOc1ccccc1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BXMZZSHWSMMCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-21-14-10-6-5-9-13(14)17-15(18)11-7-3-4-8-12(11)16(19)20/h3-6,9-12H,2,7-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 6-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2919279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).