3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid

C17H15NO6 — CID 145381862

IUPAC3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid
SMILESCOc1ccc(OC)c(C=C(C(=O)O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H15NO6/c1-23-14-7-8-16(24-2)12(9-14)10-15(17(19)20)11-3-5-13(6-4-11)18(21)22/h3-10H,1-2H3,(H,19,20)
InChIKeyRYASRGJGUIREJM-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.24
Rot. Bonds6

About 3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid

3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid (PubChem CID 145381862) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid
PubChem CID145381862
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid
SMILESCOc1ccc(OC)c(C=C(C(=O)O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H15NO6/c1-23-14-7-8-16(24-2)12(9-14)10-15(17(19)20)11-3-5-13(6-4-11)18(21)22/h3-10H,1-2H3,(H,19,20)
InChIKeyRYASRGJGUIREJM-UHFFFAOYSA-N
XLogP3.24
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83956182
3-methoxy-4-(4-nitrophenoxy)benzoic acid
CID 61395589
(Z)-3-(2,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83955645
(Z)-3-(2-amino-4-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 146079155
(Z)-3-(4-chloro-2-nitrophenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 5372217
(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 112720399
1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016919
2-[(E)-2-carboxy-2-(4-methoxyphenyl)ethenyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide
CID 20835256
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
CID 112720092
(Z)-2-(4-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 83953150
(Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 20989568

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid (CID 145381862) is 3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid is COc1ccc(OC)c(C=C(C(=O)O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid?
The InChIKey is RYASRGJGUIREJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-23-14-7-8-16(24-2)12(9-14)10-15(17(19)20)11-3-5-13(6-4-11)18(21)22/h3-10H,1-2H3,(H,19,20).
What are the key properties of 3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid?
3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid has a molecular weight of 329.31 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 145381862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).