3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid

C24H16N2O6 — CID 21381668

IUPAC3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
SMILESN#C/C(=C\c1ccc(OCc2cccc(C(=O)O)c2)cc1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16N2O6/c25-14-20(23(27)18-4-2-6-21(13-18)26(30)31)11-16-7-9-22(10-8-16)32-15-17-3-1-5-19(12-17)24(28)29/h1-13H,15H2,(H,28,29)/b20-11+
InChIKeyGLRSULVEZZFDIK-RGVLZGJSSA-N
MW428.40 g/mol
LogP4.66
Rot. Bonds8

About 3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid

3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (PubChem CID 21381668) has the molecular formula C24H16N2O6 and a molecular weight of 428.40 g/mol. Its IUPAC name is 3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
PubChem CID21381668
Molecular FormulaC24H16N2O6
Molecular Weight428.40 g/mol
Exact Mass428.10
IUPAC Name3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
SMILESN#C/C(=C\c1ccc(OCc2cccc(C(=O)O)c2)cc1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16N2O6/c25-14-20(23(27)18-4-2-6-21(13-18)26(30)31)11-16-7-9-22(10-8-16)32-15-17-3-1-5-19(12-17)24(28)29/h1-13H,15H2,(H,28,29)/b20-11+
InChIKeyGLRSULVEZZFDIK-RGVLZGJSSA-N
XLogP4.66
TPSA130.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 54.66
H-Bond Donors ≤ 51
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 21381550
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
3-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 1334928
2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994154
2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 21381785
2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381952
2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate
CID 2219171
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381612
3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
CID 3647815

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (CID 21381668) is 3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is N#C/C(=C\c1ccc(OCc2cccc(C(=O)O)c2)cc1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The InChIKey is GLRSULVEZZFDIK-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H16N2O6/c25-14-20(23(27)18-4-2-6-21(13-18)26(30)31)11-16-7-9-22(10-8-16)32-15-17-3-1-5-19(12-17)24(28)29/h1-13H,15H2,(H,28,29)/b20-11+.
What are the key properties of 3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid has a molecular weight of 428.40 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 21381668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).