2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid

C17H12N2O5 — CID 20994154

IUPAC2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESN#CC(=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIInChI=1S/C17H12N2O5/c18-10-14(17(20)21)9-12-3-7-16(8-4-12)24-11-13-1-5-15(6-2-13)19(22)23/h1-9H,11H2,(H,20,21)
InChIKeyMFDFWEXUZNWUTC-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.17
Rot. Bonds6

About 2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid

2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 20994154) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID20994154
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESN#CC(=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIInChI=1S/C17H12N2O5/c18-10-14(17(20)21)9-12-3-7-16(8-4-12)24-11-13-1-5-15(6-2-13)19(22)23/h1-9H,11H2,(H,20,21)
InChIKeyMFDFWEXUZNWUTC-UHFFFAOYSA-N
XLogP3.17
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
(E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209770
4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 735836
(E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 7801676
(Z)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
CID 92958206
3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 21381668
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4025856
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (CID 20994154) is 2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is N#CC(=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O.
What is the InChIKey of 2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is MFDFWEXUZNWUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c18-10-14(17(20)21)9-12-3-7-16(8-4-12)24-11-13-1-5-15(6-2-13)19(22)23/h1-9H,11H2,(H,20,21).
What are the key properties of 2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 324.29 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20994154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).