3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid

C28H40ClNO3 — CID 174322420

IUPAC3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid
SMILESCCCCCCCCCCCCCCON(Cc1ccc(C(=O)O)cc1Cl)c1ccccc1
InChIInChI=1S/C28H40ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-33-30(26-17-14-13-15-18-26)23-25-20-19-24(28(31)32)22-27(25)29/h13-15,17-20,22H,2-12,16,21,23H2,1H3,(H,31,32)
InChIKeyXTPKVKGQVWQYHZ-UHFFFAOYSA-N
MW474.09 g/mol
LogP8.68
Rot. Bonds18

About 3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid

3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid (PubChem CID 174322420) has the molecular formula C28H40ClNO3 and a molecular weight of 474.09 g/mol. Its IUPAC name is 3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid
PubChem CID174322420
Molecular FormulaC28H40ClNO3
Molecular Weight474.09 g/mol
Exact Mass473.27
IUPAC Name3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid
SMILESCCCCCCCCCCCCCCON(Cc1ccc(C(=O)O)cc1Cl)c1ccccc1
InChIInChI=1S/C28H40ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-33-30(26-17-14-13-15-18-26)23-25-20-19-24(28(31)32)22-27(25)29/h13-15,17-20,22H,2-12,16,21,23H2,1H3,(H,31,32)
InChIKeyXTPKVKGQVWQYHZ-UHFFFAOYSA-N
XLogP8.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.09
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786
4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
CID 102669802
2-(N-octoxyanilino)acetic acid
CID 54571565
4-butyl-3-chlorobenzoic acid
CID 90111981
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid
CID 102669943
4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669921
4-(N-tetradecoxyanilino)benzamide
CID 174322917
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669914
N'-hexoxy-N-methyl-N,N'-diphenylbutane-1,4-diamine
CID 59961378
3,4-didodecylbenzoic acid
CID 71073316
3,4-di(tridecoxy)benzoic acid
CID 66940296

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid (CID 174322420) is 3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid is CCCCCCCCCCCCCCON(Cc1ccc(C(=O)O)cc1Cl)c1ccccc1.
What is the InChIKey of 3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid?
The InChIKey is XTPKVKGQVWQYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-33-30(26-17-14-13-15-18-26)23-25-20-19-24(28(31)32)22-27(25)29/h13-15,17-20,22H,2-12,16,21,23H2,1H3,(H,31,32).
What are the key properties of 3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid?
3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid has a molecular weight of 474.09 g/mol, XLogP of 8.68, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid is sourced from PubChem (CID 174322420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).