3-[2-chloro-6-(hydroxymethyl)phenyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C27H25ClN2O7 — CID 23748735

About 3-[2-chloro-6-(hydroxymethyl)phenyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

3-[2-chloro-6-(hydroxymethyl)phenyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 23748735) has the molecular formula C27H25ClN2O7 and a molecular weight of 524.96 g/mol. Its IUPAC name is 3-[2-chloro-6-(hydroxymethyl)phenyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-6-(hydroxymethyl)phenyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
• PubChem CID: 23748735
• Molecular Formula: C27H25ClN2O7
• Molecular Weight: 524.96 g/mol
• Exact Mass: 524.14
• IUPAC Name: 3-[2-chloro-6-(hydroxymethyl)phenyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N(c2c(Cl)cccc2CO)C(=O)C2C(C(=O)O)C3C=CC21O3)c1ccc(OC)cc1
• InChI: InChI=1S/C27H25ClN2O7/c1-3-13-29(16-7-9-17(36-2)10-8-16)25(33)23-27-12-11-19(37-27)20(26(34)35)21(27)24(32)30(23)22-15(14-31)5-4-6-18(22)28/h3-12,19-21,23,31H,1,13-14H2,2H3,(H,34,35)
• InChIKey: IUXHOMHQNMUYNB-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.96
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(hydroxymethyl)phenyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The IUPAC name of 3-[2-chloro-6-(hydroxymethyl)phenyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 23748735) is 3-[2-chloro-6-(hydroxymethyl)phenyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

What is the SMILES notation for 3-[2-chloro-6-(hydroxymethyl)phenyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The canonical SMILES for 3-[2-chloro-6-(hydroxymethyl)phenyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is C=CCN(C(=O)C1N(c2c(Cl)cccc2CO)C(=O)C2C(C(=O)O)C3C=CC21O3)c1ccc(OC)cc1.

What is the InChIKey of 3-[2-chloro-6-(hydroxymethyl)phenyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The InChIKey is IUXHOMHQNMUYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O7/c1-3-13-29(16-7-9-17(36-2)10-8-16)25(33)23-27-12-11-19(37-27)20(26(34)35)21(27)24(32)30(23)22-15(14-31)5-4-6-18(22)28/h3-12,19-21,23,31H,1,13-14H2,2H3,(H,34,35).

What are the key properties of 3-[2-chloro-6-(hydroxymethyl)phenyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

3-[2-chloro-6-(hydroxymethyl)phenyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 524.96 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-6-(hydroxymethyl)phenyl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 23748735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).