(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid

C19H13NO5 — CID 22299403

IUPAC(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C19H13NO5/c21-19(22)16(13-6-2-1-3-7-13)12-14-10-11-18(25-14)15-8-4-5-9-17(15)20(23)24/h1-12H,(H,21,22)/b16-12+
InChIKeyDRUVAZGVTZPERA-FOWTUZBSSA-N
MW335.32 g/mol
LogP4.48
Rot. Bonds5

About (E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid

(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid (PubChem CID 22299403) has the molecular formula C19H13NO5 and a molecular weight of 335.32 g/mol. Its IUPAC name is (E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
PubChem CID22299403
Molecular FormulaC19H13NO5
Molecular Weight335.32 g/mol
Exact Mass335.08
IUPAC Name(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C19H13NO5/c21-19(22)16(13-6-2-1-3-7-13)12-14-10-11-18(25-14)15-8-4-5-9-17(15)20(23)24/h1-12H,(H,21,22)/b16-12+
InChIKeyDRUVAZGVTZPERA-FOWTUZBSSA-N
XLogP4.48
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(Z)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 820959
3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 941435
N-[(Z)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxo-3-(propylamino)prop-1-en-2-yl]benzamide
CID 2131804
(E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 6286022
2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
CID 1189790
N-[(E)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 5442664
4-[(E)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967455
3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771794
1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 874866
(E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 24508765
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1355038
(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]furan-2-one
CID 914574

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid (CID 22299403) is (E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid is O=C(O)/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1.
What is the InChIKey of (E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid?
The InChIKey is DRUVAZGVTZPERA-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H13NO5/c21-19(22)16(13-6-2-1-3-7-13)12-14-10-11-18(25-14)15-8-4-5-9-17(15)20(23)24/h1-12H,(H,21,22)/b16-12+.
What are the key properties of (E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid?
(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid has a molecular weight of 335.32 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid is sourced from PubChem (CID 22299403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).