12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid

C23H35NO6 — CID 18796099

IUPAC12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid
SMILESO=C(O)CCCCCCCCCCC(=O)Nc1ccccc1OCCCCC(=O)O
InChIInChI=1S/C23H35NO6/c25-21(15-7-5-3-1-2-4-6-8-16-22(26)27)24-19-13-9-10-14-20(19)30-18-12-11-17-23(28)29/h9-10,13-14H,1-8,11-12,15-18H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyQSOPTEZTSJHSIV-UHFFFAOYSA-N
MW421.53 g/mol
LogP5.24
Rot. Bonds18

About 12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid

12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid (PubChem CID 18796099) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is 12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid.

Molecular Properties

Compound Name12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid
PubChem CID18796099
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Name12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid
SMILESO=C(O)CCCCCCCCCCC(=O)Nc1ccccc1OCCCCC(=O)O
InChIInChI=1S/C23H35NO6/c25-21(15-7-5-3-1-2-4-6-8-16-22(26)27)24-19-13-9-10-14-20(19)30-18-12-11-17-23(28)29/h9-10,13-14H,1-8,11-12,15-18H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyQSOPTEZTSJHSIV-UHFFFAOYSA-N
XLogP5.24
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
11-[2-(carboxymethoxy)anilino]-11-oxoundecanoic acid
CID 18795886
5-oxo-5-[2-(2-phenoxyethoxy)anilino]pentanoic acid
CID 17130914
N,N'-bis[2-(2-phenoxyethoxy)phenyl]decanediamide
CID 17130993
N,N'-bis[2-(3-phenylpropoxy)phenyl]decanediamide
CID 17131518
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
6-[2-(5-carboxypentoxy)anilino]hexanoic acid
CID 69475364
N,N'-bis(2-butoxyphenyl)hexanediamide
CID 17087317
7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid
CID 18795834
N,N'-bis[2-(2-phenoxyethoxy)phenyl]pentanediamide
CID 17131186
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798

Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid?
The IUPAC name of 12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid (CID 18796099) is 12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid.
What is the SMILES notation for 12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid?
The canonical SMILES for 12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid is O=C(O)CCCCCCCCCCC(=O)Nc1ccccc1OCCCCC(=O)O.
What is the InChIKey of 12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid?
The InChIKey is QSOPTEZTSJHSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6/c25-21(15-7-5-3-1-2-4-6-8-16-22(26)27)24-19-13-9-10-14-20(19)30-18-12-11-17-23(28)29/h9-10,13-14H,1-8,11-12,15-18H2,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid?
12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid has a molecular weight of 421.53 g/mol, XLogP of 5.24, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid is sourced from PubChem (CID 18796099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).