(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile

C18H14N2O6 — CID 21381653

IUPAC(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1O
InChIInChI=1S/C18H14N2O6/c1-25-15-7-11(8-16(26-2)18(15)22)6-13(10-19)17(21)12-4-3-5-14(9-12)20(23)24/h3-9,22H,1-2H3/b13-6+
InChIKeyXGKSDHUZZWEVMS-AWNIVKPZSA-N
MW354.32 g/mol
LogP3.11
Rot. Bonds6

About (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile

(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 21381653) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID21381653
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1O
InChIInChI=1S/C18H14N2O6/c1-25-15-7-11(8-16(26-2)18(15)22)6-13(10-19)17(21)12-4-3-5-14(9-12)20(23)24/h3-9,22H,1-2H3/b13-6+
InChIKeyXGKSDHUZZWEVMS-AWNIVKPZSA-N
XLogP3.11
TPSA122.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6088097
(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381778
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381534
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381583
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381612
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 21381687
3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3961593
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381730
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381631

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 21381653) is (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1O.
What is the InChIKey of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is XGKSDHUZZWEVMS-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H14N2O6/c1-25-15-7-11(8-16(26-2)18(15)22)6-13(10-19)17(21)12-4-3-5-14(9-12)20(23)24/h3-9,22H,1-2H3/b13-6+.
What are the key properties of (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 354.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 21381653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).