4-(3-nitro-4-tridecoxyphenyl)benzoic acid

C26H35NO5 — CID 102475920

IUPAC4-(3-nitro-4-tridecoxyphenyl)benzoic acid
SMILESCCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-19-32-25-18-17-23(20-24(25)27(30)31)21-13-15-22(16-14-21)26(28)29/h13-18,20H,2-12,19H2,1H3,(H,28,29)
InChIKeyIHADOJNAIQWFSQ-UHFFFAOYSA-N
MW441.57 g/mol
LogP7.65
Rot. Bonds16

About 4-(3-nitro-4-tridecoxyphenyl)benzoic acid

4-(3-nitro-4-tridecoxyphenyl)benzoic acid (PubChem CID 102475920) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is 4-(3-nitro-4-tridecoxyphenyl)benzoic acid.

Molecular Properties

Compound Name4-(3-nitro-4-tridecoxyphenyl)benzoic acid
PubChem CID102475920
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name4-(3-nitro-4-tridecoxyphenyl)benzoic acid
SMILESCCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-19-32-25-18-17-23(20-24(25)27(30)31)21-13-15-22(16-14-21)26(28)29/h13-18,20H,2-12,19H2,1H3,(H,28,29)
InChIKeyIHADOJNAIQWFSQ-UHFFFAOYSA-N
XLogP7.65
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-(3-amino-4-octoxyphenyl)benzoic acid
CID 22131860
4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid
CID 18328399
4-(3-acetamido-4-octoxyphenyl)benzoic acid
CID 22131797
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
3,4-di(tridecoxy)benzoic acid
CID 66940296
[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
CID 102148966
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitro-4-tridecoxyphenyl)benzoic acid?
The IUPAC name of 4-(3-nitro-4-tridecoxyphenyl)benzoic acid (CID 102475920) is 4-(3-nitro-4-tridecoxyphenyl)benzoic acid.
What is the SMILES notation for 4-(3-nitro-4-tridecoxyphenyl)benzoic acid?
The canonical SMILES for 4-(3-nitro-4-tridecoxyphenyl)benzoic acid is CCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-nitro-4-tridecoxyphenyl)benzoic acid?
The InChIKey is IHADOJNAIQWFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-19-32-25-18-17-23(20-24(25)27(30)31)21-13-15-22(16-14-21)26(28)29/h13-18,20H,2-12,19H2,1H3,(H,28,29).
What are the key properties of 4-(3-nitro-4-tridecoxyphenyl)benzoic acid?
4-(3-nitro-4-tridecoxyphenyl)benzoic acid has a molecular weight of 441.57 g/mol, XLogP of 7.65, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-4-tridecoxyphenyl)benzoic acid is sourced from PubChem (CID 102475920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).