3,5-dichloro-2-(octanoylamino)benzoic acid

C15H19Cl2NO3 — CID 43331454

IUPAC3,5-dichloro-2-(octanoylamino)benzoic acid
SMILESCCCCCCCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C15H19Cl2NO3/c1-2-3-4-5-6-7-13(19)18-14-11(15(20)21)8-10(16)9-12(14)17/h8-9H,2-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyWSIPDPSFUXERPH-UHFFFAOYSA-N
MW332.23 g/mol
LogP4.99
Rot. Bonds8

About 3,5-dichloro-2-(octanoylamino)benzoic acid

3,5-dichloro-2-(octanoylamino)benzoic acid (PubChem CID 43331454) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is 3,5-dichloro-2-(octanoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-(octanoylamino)benzoic acid
PubChem CID43331454
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Name3,5-dichloro-2-(octanoylamino)benzoic acid
SMILESCCCCCCCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C15H19Cl2NO3/c1-2-3-4-5-6-7-13(19)18-14-11(15(20)21)8-10(16)9-12(14)17/h8-9H,2-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyWSIPDPSFUXERPH-UHFFFAOYSA-N
XLogP4.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.99
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

3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43360203
3,5-dichloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197209
2-(but-3-enoylamino)-3,5-dichlorobenzoic acid
CID 55103432
N-(3,5-dichlorophenyl)nonanamide
CID 3459184
N-(3,5-dichloro-2-hydroxyphenyl)decanamide
CID 107675883
N-(2,6-dichlorophenyl)decanamide
CID 3269237
5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid
CID 70363049
2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,5-dichlorobenzoic acid
CID 43360198
3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid
CID 960380
5-bromo-N-(2,4,6-trichlorophenyl)pentanamide
CID 103601704
2-[[(2R)-2-aminopentanoyl]amino]-3,5-dichlorobenzoic acid
CID 107569132
2-(hexadecanoylamino)-3-methylbenzoic acid
CID 12800042

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(octanoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-2-(octanoylamino)benzoic acid (CID 43331454) is 3,5-dichloro-2-(octanoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-(octanoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-2-(octanoylamino)benzoic acid is CCCCCCCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-(octanoylamino)benzoic acid?
The InChIKey is WSIPDPSFUXERPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-2-3-4-5-6-7-13(19)18-14-11(15(20)21)8-10(16)9-12(14)17/h8-9H,2-7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3,5-dichloro-2-(octanoylamino)benzoic acid?
3,5-dichloro-2-(octanoylamino)benzoic acid has a molecular weight of 332.23 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(octanoylamino)benzoic acid is sourced from PubChem (CID 43331454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).