2-nitro-4-(4-phenylbut-1-enyl)benzoic acid

C17H15NO4 — CID 67344513

IUPAC2-nitro-4-(4-phenylbut-1-enyl)benzoic acid
SMILESO=C(O)c1ccc(C=CCCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO4/c19-17(20)15-11-10-14(12-16(15)18(21)22)9-5-4-8-13-6-2-1-3-7-13/h1-3,5-7,9-12H,4,8H2,(H,19,20)
InChIKeyGHHRWSCYVKQWIZ-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.94
Rot. Bonds6

About 2-nitro-4-(4-phenylbut-1-enyl)benzoic acid

2-nitro-4-(4-phenylbut-1-enyl)benzoic acid (PubChem CID 67344513) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-nitro-4-(4-phenylbut-1-enyl)benzoic acid.

Molecular Properties

Compound Name2-nitro-4-(4-phenylbut-1-enyl)benzoic acid
PubChem CID67344513
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name2-nitro-4-(4-phenylbut-1-enyl)benzoic acid
SMILESO=C(O)c1ccc(C=CCCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO4/c19-17(20)15-11-10-14(12-16(15)18(21)22)9-5-4-8-13-6-2-1-3-7-13/h1-3,5-7,9-12H,4,8H2,(H,19,20)
InChIKeyGHHRWSCYVKQWIZ-UHFFFAOYSA-N
XLogP3.94
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-but-3-enyl-2-nitrobenzoic acid
CID 174589047
(E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one
CID 172775639
4-[(E)-4-phenylbut-1-enyl]benzene-1,2-diol
CID 19968506
5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid
CID 170481002
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
4-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-2-nitrobenzoic acid
CID 89195200
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-nitrobenzoic acid
CID 170493138
benzene;2-nitrobenzoic acid
CID 19891435
2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479257
4-carboxy-3-nitrophenolate
CID 54708016
4-(4-chlorobut-1-enyl)-2-nitrophenol
CID 170499602

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(4-phenylbut-1-enyl)benzoic acid?
The IUPAC name of 2-nitro-4-(4-phenylbut-1-enyl)benzoic acid (CID 67344513) is 2-nitro-4-(4-phenylbut-1-enyl)benzoic acid.
What is the SMILES notation for 2-nitro-4-(4-phenylbut-1-enyl)benzoic acid?
The canonical SMILES for 2-nitro-4-(4-phenylbut-1-enyl)benzoic acid is O=C(O)c1ccc(C=CCCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(4-phenylbut-1-enyl)benzoic acid?
The InChIKey is GHHRWSCYVKQWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c19-17(20)15-11-10-14(12-16(15)18(21)22)9-5-4-8-13-6-2-1-3-7-13/h1-3,5-7,9-12H,4,8H2,(H,19,20).
What are the key properties of 2-nitro-4-(4-phenylbut-1-enyl)benzoic acid?
2-nitro-4-(4-phenylbut-1-enyl)benzoic acid has a molecular weight of 297.31 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(4-phenylbut-1-enyl)benzoic acid is sourced from PubChem (CID 67344513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).