(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid

C15H11NO4 — CID 68978009

IUPAC(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc([N+](=O)[O-])cc1-c1ccccc1
InChIInChI=1S/C15H11NO4/c17-15(18)9-7-12-6-8-13(16(19)20)10-14(12)11-4-2-1-3-5-11/h1-10H,(H,17,18)/b9-7+
InChIKeyMIFXPLHZVSPXTE-VQHVLOKHSA-N
MW269.26 g/mol
LogP3.36
Rot. Bonds4

About (E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid

(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid (PubChem CID 68978009) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is (E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid
PubChem CID68978009
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc([N+](=O)[O-])cc1-c1ccccc1
InChIInChI=1S/C15H11NO4/c17-15(18)9-7-12-6-8-13(16(19)20)10-14(12)11-4-2-1-3-5-11/h1-10H,(H,17,18)/b9-7+
InChIKeyMIFXPLHZVSPXTE-VQHVLOKHSA-N
XLogP3.36
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
3-(4-methyl-2-phenylphenyl)prop-2-enoic acid
CID 151863376
(Z)-3-(2-phenylphenyl)prop-2-enoic acid
CID 19261531
(E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 169226730
(Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid
CID 92909546
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid
CID 170837534
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
(4-nitro-2-phenylphenyl)boronic acid
CID 150240507
(E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 141043146
5-nitro-2-phenylbenzoyl chloride
CID 21406523
(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
CID 58683730

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid (CID 68978009) is (E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc([N+](=O)[O-])cc1-c1ccccc1.
What is the InChIKey of (E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid?
The InChIKey is MIFXPLHZVSPXTE-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H11NO4/c17-15(18)9-7-12-6-8-13(16(19)20)10-14(12)11-4-2-1-3-5-11/h1-10H,(H,17,18)/b9-7+.
What are the key properties of (E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid?
(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid has a molecular weight of 269.26 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid is sourced from PubChem (CID 68978009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).