4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid

C19H17NO4 — CID 174456256

IUPAC4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid
SMILESCCCCc1ccc(C#Cc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17NO4/c1-2-3-4-14-5-7-15(8-6-14)9-10-16-11-12-17(19(21)22)13-18(16)20(23)24/h5-8,11-13H,2-4H2,1H3,(H,21,22)
InChIKeyZWGADCXGPQDJLW-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.04
Rot. Bonds5

About 4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid

4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid (PubChem CID 174456256) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid
PubChem CID174456256
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid
SMILESCCCCc1ccc(C#Cc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17NO4/c1-2-3-4-14-5-7-15(8-6-14)9-10-16-11-12-17(19(21)22)13-18(16)20(23)24/h5-8,11-13H,2-4H2,1H3,(H,21,22)
InChIKeyZWGADCXGPQDJLW-UHFFFAOYSA-N
XLogP4.04
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.04
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-butylphenyl)-3-nitrobenzoic acid
CID 174456252
3-nitro-4-pentylbenzoic acid
CID 70306199
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene
CID 122435256
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-propylphenyl)ethenyl]-2-ethylbenzene
CID 122420807
1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 100957938
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone
CID 155927390
4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid
CID 60846121

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid?
The IUPAC name of 4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid (CID 174456256) is 4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid is CCCCc1ccc(C#Cc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid?
The InChIKey is ZWGADCXGPQDJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-3-4-14-5-7-15(8-6-14)9-10-16-11-12-17(19(21)22)13-18(16)20(23)24/h5-8,11-13H,2-4H2,1H3,(H,21,22).
What are the key properties of 4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid?
4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid has a molecular weight of 323.35 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butylphenyl)ethynyl]-3-nitrobenzoic acid is sourced from PubChem (CID 174456256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).