(E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid

C19H16N4O6 — CID 155927945

IUPAC(E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C19H16N4O6/c1-28-18-9-13(6-8-19(24)25)5-7-17(18)29-12-14-11-22(21-20-14)15-3-2-4-16(10-15)23(26)27/h2-11H,12H2,1H3,(H,24,25)/b8-6+
InChIKeySRKGDLYYDIWTBU-SOFGYWHQSA-N
MW396.36 g/mol
LogP2.86
Rot. Bonds8

About (E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid

(E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid (PubChem CID 155927945) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid
PubChem CID155927945
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name(E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C19H16N4O6/c1-28-18-9-13(6-8-19(24)25)5-7-17(18)29-12-14-11-22(21-20-14)15-3-2-4-16(10-15)23(26)27/h2-11H,12H2,1H3,(H,24,25)/b8-6+
InChIKeySRKGDLYYDIWTBU-SOFGYWHQSA-N
XLogP2.86
TPSA129.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid (CID 155927945) is (E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of (E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid?
The InChIKey is SRKGDLYYDIWTBU-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H16N4O6/c1-28-18-9-13(6-8-19(24)25)5-7-17(18)29-12-14-11-22(21-20-14)15-3-2-4-16(10-15)23(26)27/h2-11H,12H2,1H3,(H,24,25)/b8-6+.
What are the key properties of (E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid has a molecular weight of 396.36 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 155927945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).