3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H19NO4 — CID 86742020

IUPAC3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCC12C=CC(C1)C(C(=O)O)C2C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C18H19NO4/c1-2-8-18-9-7-11(10-18)14(17(22)23)15(18)16(21)19-12-3-5-13(20)6-4-12/h2-7,9,11,14-15,20H,1,8,10H2,(H,19,21)(H,22,23)
InChIKeyUPQGBUKECNGJNP-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.80
Rot. Bonds5

About 3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 86742020) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID86742020
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCC12C=CC(C1)C(C(=O)O)C2C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C18H19NO4/c1-2-8-18-9-7-11(10-18)14(17(22)23)15(18)16(21)19-12-3-5-13(20)6-4-12/h2-7,9,11,14-15,20H,1,8,10H2,(H,19,21)(H,22,23)
InChIKeyUPQGBUKECNGJNP-UHFFFAOYSA-N
XLogP2.80
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 86742020) is 3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C=CCC12C=CC(C1)C(C(=O)O)C2C(=O)Nc1ccc(O)cc1.
What is the InChIKey of 3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UPQGBUKECNGJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-2-8-18-9-7-11(10-18)14(17(22)23)15(18)16(21)19-12-3-5-13(20)6-4-12/h2-7,9,11,14-15,20H,1,8,10H2,(H,19,21)(H,22,23).
What are the key properties of 3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)carbamoyl]-4-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 86742020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).