(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile

C18H12N2O5 — CID 10215302

IUPAC(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2ccc3oc(=O)[nH]c3c2)ccc1O
InChIInChI=1S/C18H12N2O5/c1-24-16-7-10(2-4-14(16)21)6-12(9-19)17(22)11-3-5-15-13(8-11)20-18(23)25-15/h2-8,21H,1H3,(H,20,23)/b12-6+
InChIKeyKFIAECVQFGNRKO-WUXMJOGZSA-N
MW336.30 g/mol
LogP2.63
Rot. Bonds4

About (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile

(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile (PubChem CID 10215302) has the molecular formula C18H12N2O5 and a molecular weight of 336.30 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile
PubChem CID10215302
Molecular FormulaC18H12N2O5
Molecular Weight336.30 g/mol
Exact Mass336.07
IUPAC Name(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2ccc3oc(=O)[nH]c3c2)ccc1O
InChIInChI=1S/C18H12N2O5/c1-24-16-7-10(2-4-14(16)21)6-12(9-19)17(22)11-3-5-15-13(8-11)20-18(23)25-15/h2-8,21H,1H3,(H,20,23)/b12-6+
InChIKeyKFIAECVQFGNRKO-WUXMJOGZSA-N
XLogP2.63
TPSA116.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
(E)-2-(3,4-dihydroxybenzoyl)-3-(2-sulfanylidene-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile
CID 59226919
benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile
CID 91294929
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 2057
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 696275
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 47046491
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809
(E)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile
CID 68946140

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile (CID 10215302) is (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)c2ccc3oc(=O)[nH]c3c2)ccc1O.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile?
The InChIKey is KFIAECVQFGNRKO-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H12N2O5/c1-24-16-7-10(2-4-14(16)21)6-12(9-19)17(22)11-3-5-15-13(8-11)20-18(23)25-15/h2-8,21H,1H3,(H,20,23)/b12-6+.
What are the key properties of (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile?
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile has a molecular weight of 336.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 10215302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).