4-(4-hexadecyl-3-nitrophenyl)benzoic acid

C29H41NO4 — CID 100937195

IUPAC4-(4-hexadecyl-3-nitrophenyl)benzoic acid
SMILESCCCCCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C29H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-19-22-27(23-28(25)30(33)34)24-17-20-26(21-18-24)29(31)32/h17-23H,2-16H2,1H3,(H,31,32)
InChIKeyVAFWQPDIVXGNNR-UHFFFAOYSA-N
MW467.65 g/mol
LogP8.98
Rot. Bonds18

About 4-(4-hexadecyl-3-nitrophenyl)benzoic acid

4-(4-hexadecyl-3-nitrophenyl)benzoic acid (PubChem CID 100937195) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is 4-(4-hexadecyl-3-nitrophenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-hexadecyl-3-nitrophenyl)benzoic acid
PubChem CID100937195
Molecular FormulaC29H41NO4
Molecular Weight467.65 g/mol
Exact Mass467.30
IUPAC Name4-(4-hexadecyl-3-nitrophenyl)benzoic acid
SMILESCCCCCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C29H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-19-22-27(23-28(25)30(33)34)24-17-20-26(21-18-24)29(31)32/h17-23H,2-16H2,1H3,(H,31,32)
InChIKeyVAFWQPDIVXGNNR-UHFFFAOYSA-N
XLogP8.98
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-nitro-4-pentylbenzoic acid
CID 70306199
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
3-nitro-4-pentylbenzoyl chloride
CID 21484502
4-(4-dodecylphenyl)benzoic acid
CID 3092136
3,4-didodecylbenzoic acid
CID 71073316
[dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate
CID 102374976
3-hydroxy-4-undecylbenzoic acid
CID 101311225
4-(2-decyl-4-hydroxyphenyl)benzoic acid
CID 70357774
4-(4-butylphenyl)-3-nitrobenzoic acid
CID 174456252
3-bromo-4-octylbenzoic acid
CID 23333446
3-bromo-4-hexylbenzoic acid
CID 45072108
2-heptadecylterephthalic acid
CID 19597057

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexadecyl-3-nitrophenyl)benzoic acid?
The IUPAC name of 4-(4-hexadecyl-3-nitrophenyl)benzoic acid (CID 100937195) is 4-(4-hexadecyl-3-nitrophenyl)benzoic acid.
What is the SMILES notation for 4-(4-hexadecyl-3-nitrophenyl)benzoic acid?
The canonical SMILES for 4-(4-hexadecyl-3-nitrophenyl)benzoic acid is CCCCCCCCCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-hexadecyl-3-nitrophenyl)benzoic acid?
The InChIKey is VAFWQPDIVXGNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-19-22-27(23-28(25)30(33)34)24-17-20-26(21-18-24)29(31)32/h17-23H,2-16H2,1H3,(H,31,32).
What are the key properties of 4-(4-hexadecyl-3-nitrophenyl)benzoic acid?
4-(4-hexadecyl-3-nitrophenyl)benzoic acid has a molecular weight of 467.65 g/mol, XLogP of 8.98, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexadecyl-3-nitrophenyl)benzoic acid is sourced from PubChem (CID 100937195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).