6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid

C22H26ClNO4 — CID 86195756

IUPAC6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid
SMILESCC(C)Oc1cccc(N(CCCCCC(=O)O)C(=O)c2ccccc2Cl)c1
InChIInChI=1S/C22H26ClNO4/c1-16(2)28-18-10-8-9-17(15-18)24(14-7-3-4-13-21(25)26)22(27)19-11-5-6-12-20(19)23/h5-6,8-12,15-16H,3-4,7,13-14H2,1-2H3,(H,25,26)
InChIKeyWXWROHCARYXBML-UHFFFAOYSA-N
MW403.91 g/mol
LogP5.42
Rot. Bonds10

About 6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid

6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid (PubChem CID 86195756) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is 6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid.

Molecular Properties

Compound Name6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid
PubChem CID86195756
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid
SMILESCC(C)Oc1cccc(N(CCCCCC(=O)O)C(=O)c2ccccc2Cl)c1
InChIInChI=1S/C22H26ClNO4/c1-16(2)28-18-10-8-9-17(15-18)24(14-7-3-4-13-21(25)26)22(27)19-11-5-6-12-20(19)23/h5-6,8-12,15-16H,3-4,7,13-14H2,1-2H3,(H,25,26)
InChIKeyWXWROHCARYXBML-UHFFFAOYSA-N
XLogP5.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(N-benzoylanilino)nonanoic acid
CID 10066664
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
5-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119234678
5-oxo-5-(3-propan-2-yloxyanilino)pentanoic acid
CID 17154732
2-(N-(3-chloro-2-methylbenzoyl)anilino)acetic acid
CID 107095859
2-chloro-N-ethyl-N-naphthalen-2-ylbenzamide
CID 587064
4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 91943223
8-(4-hydroxy-N-(3-hydroxybenzoyl)anilino)octanoic acid
CID 13025812
5-[(2-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 119235201
2-chloro-N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-N-phenylbenzamide
CID 42706747
4-[N-(2-methylpropylcarbamoyl)anilino]butanoic acid
CID 61188835
2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide
CID 46496504

Frequently Asked Questions

What is the IUPAC name of 6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid?
The IUPAC name of 6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid (CID 86195756) is 6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid.
What is the SMILES notation for 6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid?
The canonical SMILES for 6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid is CC(C)Oc1cccc(N(CCCCCC(=O)O)C(=O)c2ccccc2Cl)c1.
What is the InChIKey of 6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid?
The InChIKey is WXWROHCARYXBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-16(2)28-18-10-8-9-17(15-18)24(14-7-3-4-13-21(25)26)22(27)19-11-5-6-12-20(19)23/h5-6,8-12,15-16H,3-4,7,13-14H2,1-2H3,(H,25,26).
What are the key properties of 6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid?
6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid has a molecular weight of 403.91 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-(2-chlorobenzoyl)-3-propan-2-yloxyanilino)hexanoic acid is sourced from PubChem (CID 86195756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).