2-(4-decylanilino)benzoic acid

C23H31NO2 — CID 44539112

IUPAC2-(4-decylanilino)benzoic acid
SMILESCCCCCCCCCCc1ccc(Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H31NO2/c1-2-3-4-5-6-7-8-9-12-19-15-17-20(18-16-19)24-22-14-11-10-13-21(22)23(25)26/h10-11,13-18,24H,2-9,12H2,1H3,(H,25,26)
InChIKeySDINIWSVFNJQRF-UHFFFAOYSA-N
MW353.51 g/mol
LogP6.81
Rot. Bonds12

About 2-(4-decylanilino)benzoic acid

2-(4-decylanilino)benzoic acid (PubChem CID 44539112) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-(4-decylanilino)benzoic acid.

Molecular Properties

Compound Name2-(4-decylanilino)benzoic acid
PubChem CID44539112
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name2-(4-decylanilino)benzoic acid
SMILESCCCCCCCCCCc1ccc(Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H31NO2/c1-2-3-4-5-6-7-8-9-12-19-15-17-20(18-16-19)24-22-14-11-10-13-21(22)23(25)26/h10-11,13-18,24H,2-9,12H2,1H3,(H,25,26)
InChIKeySDINIWSVFNJQRF-UHFFFAOYSA-N
XLogP6.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-pentylanilino)phenyl]ethanone
CID 155289993
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
CID 22269764
2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid
CID 139801198
2-(3-butylanilino)benzoic acid
CID 86186147
2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid
CID 22269829
2-[2-(4-butylanilino)phenyl]acetic acid
CID 18546340
2-(4-pentoxycarbonylanilino)benzoic acid
CID 44521001
2-(4-butylanilino)benzenecarbothioamide
CID 43378508
2-(4-octylphenyl)benzoic acid
CID 23035037
2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid
CID 174453646
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493

Frequently Asked Questions

What is the IUPAC name of 2-(4-decylanilino)benzoic acid?
The IUPAC name of 2-(4-decylanilino)benzoic acid (CID 44539112) is 2-(4-decylanilino)benzoic acid.
What is the SMILES notation for 2-(4-decylanilino)benzoic acid?
The canonical SMILES for 2-(4-decylanilino)benzoic acid is CCCCCCCCCCc1ccc(Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-decylanilino)benzoic acid?
The InChIKey is SDINIWSVFNJQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-2-3-4-5-6-7-8-9-12-19-15-17-20(18-16-19)24-22-14-11-10-13-21(22)23(25)26/h10-11,13-18,24H,2-9,12H2,1H3,(H,25,26).
What are the key properties of 2-(4-decylanilino)benzoic acid?
2-(4-decylanilino)benzoic acid has a molecular weight of 353.51 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decylanilino)benzoic acid is sourced from PubChem (CID 44539112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).