4-(4-butylphenyl)-3-nitrobenzoic acid

C17H17NO4 — CID 174456252

IUPAC4-(4-butylphenyl)-3-nitrobenzoic acid
SMILESCCCCc1ccc(-c2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO4/c1-2-3-4-12-5-7-13(8-6-12)15-10-9-14(17(19)20)11-16(15)18(21)22/h5-11H,2-4H2,1H3,(H,19,20)
InChIKeyMOWWQQMBEWHEBO-UHFFFAOYSA-N
MW299.33 g/mol
LogP4.30
Rot. Bonds6

About 4-(4-butylphenyl)-3-nitrobenzoic acid

4-(4-butylphenyl)-3-nitrobenzoic acid (PubChem CID 174456252) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-(4-butylphenyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(4-butylphenyl)-3-nitrobenzoic acid
PubChem CID174456252
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name4-(4-butylphenyl)-3-nitrobenzoic acid
SMILESCCCCc1ccc(-c2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO4/c1-2-3-4-12-5-7-13(8-6-12)15-10-9-14(17(19)20)11-16(15)18(21)22/h5-11H,2-4H2,1H3,(H,19,20)
InChIKeyMOWWQQMBEWHEBO-UHFFFAOYSA-N
XLogP4.30
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 54.30
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-butyl-1-(4-butylphenyl)-2-nitrobenzene
CID 126671898
4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid
CID 174456256
4-chloro-2-nitro-1-(4-octylphenyl)benzene
CID 54766745
3-nitro-4-pentylbenzoic acid
CID 70306199
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
3-(4-butylphenyl)benzoic acid
CID 2757303
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid
CID 67864428

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)-3-nitrobenzoic acid?
The IUPAC name of 4-(4-butylphenyl)-3-nitrobenzoic acid (CID 174456252) is 4-(4-butylphenyl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(4-butylphenyl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(4-butylphenyl)-3-nitrobenzoic acid is CCCCc1ccc(-c2ccc(C(=O)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-butylphenyl)-3-nitrobenzoic acid?
The InChIKey is MOWWQQMBEWHEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-3-4-12-5-7-13(8-6-12)15-10-9-14(17(19)20)11-16(15)18(21)22/h5-11H,2-4H2,1H3,(H,19,20).
What are the key properties of 4-(4-butylphenyl)-3-nitrobenzoic acid?
4-(4-butylphenyl)-3-nitrobenzoic acid has a molecular weight of 299.33 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)-3-nitrobenzoic acid is sourced from PubChem (CID 174456252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).