5-[(E)-2-cyano-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-1-enyl]-2-hydroxybenzoic acid;5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-isocyanoprop-2-enoyl]-3H-1,3-benzoxazol-2-one

C36H22N4O11 — CID 160935079

About 5-[(E)-2-cyano-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-1-enyl]-2-hydroxybenzoic acid;5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-isocyanoprop-2-enoyl]-3H-1,3-benzoxazol-2-one

5-[(E)-2-cyano-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-1-enyl]-2-hydroxybenzoic acid;5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-isocyanoprop-2-enoyl]-3H-1,3-benzoxazol-2-one (PubChem CID 160935079) has the molecular formula C36H22N4O11 and a molecular weight of 686.59 g/mol. Its IUPAC name is 5-[(E)-2-cyano-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-1-enyl]-2-hydroxybenzoic acid;5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-isocyanoprop-2-enoyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 5-[(E)-2-cyano-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-1-enyl]-2-hydroxybenzoic acid;5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-isocyanoprop-2-enoyl]-3H-1,3-benzoxazol-2-one
• PubChem CID: 160935079
• Molecular Formula: C36H22N4O11
• Molecular Weight: 686.59 g/mol
• Exact Mass: 686.13
• IUPAC Name: 5-[(E)-2-cyano-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-1-enyl]-2-hydroxybenzoic acid;5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-isocyanoprop-2-enoyl]-3H-1,3-benzoxazol-2-one
• SMILES: N#C/C(=C\c1ccc(O)c(C(=O)O)c1)C(=O)c1ccc2oc(=O)[nH]c2c1.[C-]#[N+]/C(=C\c1ccc(O)c(OC)c1)C(=O)c1ccc2oc(=O)[nH]c2c1
• InChI: InChI=1S/C18H10N2O6.C18H12N2O5/c19-8-11(5-9-1-3-14(21)12(6-9)17(23)24)16(22)10-2-4-15-13(7-10)20-18(25)26-15;1-19-13(7-10-3-5-14(21)16(8-10)24-2)17(22)11-4-6-15-12(9-11)20-18(23)25-15/h1-7,21H,(H,20,25)(H,23,24);3-9,21H,2H3,(H,20,23)/b11-5+;13-7-
• InChIKey: STTRWBRUMADPLY-VRTZQRPXSA-N
• XLogP: 5.29
• TPSA: 241.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-cyano-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-1-enyl]-2-hydroxybenzoic acid;5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-isocyanoprop-2-enoyl]-3H-1,3-benzoxazol-2-one?

The IUPAC name of 5-[(E)-2-cyano-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-1-enyl]-2-hydroxybenzoic acid;5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-isocyanoprop-2-enoyl]-3H-1,3-benzoxazol-2-one (CID 160935079) is 5-[(E)-2-cyano-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-1-enyl]-2-hydroxybenzoic acid;5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-isocyanoprop-2-enoyl]-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 5-[(E)-2-cyano-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-1-enyl]-2-hydroxybenzoic acid;5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-isocyanoprop-2-enoyl]-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 5-[(E)-2-cyano-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-1-enyl]-2-hydroxybenzoic acid;5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-isocyanoprop-2-enoyl]-3H-1,3-benzoxazol-2-one is N#C/C(=C\c1ccc(O)c(C(=O)O)c1)C(=O)c1ccc2oc(=O)[nH]c2c1.[C-]#[N+]/C(=C\c1ccc(O)c(OC)c1)C(=O)c1ccc2oc(=O)[nH]c2c1.

What is the InChIKey of 5-[(E)-2-cyano-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-1-enyl]-2-hydroxybenzoic acid;5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-isocyanoprop-2-enoyl]-3H-1,3-benzoxazol-2-one?

The InChIKey is STTRWBRUMADPLY-VRTZQRPXSA-N. The full InChI is InChI=1S/C18H10N2O6.C18H12N2O5/c19-8-11(5-9-1-3-14(21)12(6-9)17(23)24)16(22)10-2-4-15-13(7-10)20-18(25)26-15;1-19-13(7-10-3-5-14(21)16(8-10)24-2)17(22)11-4-6-15-12(9-11)20-18(23)25-15/h1-7,21H,(H,20,25)(H,23,24);3-9,21H,2H3,(H,20,23)/b11-5+;13-7-.

What are the key properties of 5-[(E)-2-cyano-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-1-enyl]-2-hydroxybenzoic acid;5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-isocyanoprop-2-enoyl]-3H-1,3-benzoxazol-2-one?

5-[(E)-2-cyano-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-1-enyl]-2-hydroxybenzoic acid;5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-isocyanoprop-2-enoyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 686.59 g/mol, XLogP of 5.29, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-cyano-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-1-enyl]-2-hydroxybenzoic acid;5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-isocyanoprop-2-enoyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 160935079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).