pentyl 6-(3-chloroanilino)-6-oxohexanoate

C17H24ClNO3 — CID 11209573

IUPACpentyl 6-(3-chloroanilino)-6-oxohexanoate
SMILESCCCCCOC(=O)CCCCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H24ClNO3/c1-2-3-6-12-22-17(21)11-5-4-10-16(20)19-15-9-7-8-14(18)13-15/h7-9,13H,2-6,10-12H2,1H3,(H,19,20)
InChIKeyIQHCNEGTPWVMDQ-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.57
Rot. Bonds10

About pentyl 6-(3-chloroanilino)-6-oxohexanoate

pentyl 6-(3-chloroanilino)-6-oxohexanoate (PubChem CID 11209573) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is pentyl 6-(3-chloroanilino)-6-oxohexanoate.

Molecular Properties

Compound Namepentyl 6-(3-chloroanilino)-6-oxohexanoate
PubChem CID11209573
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Namepentyl 6-(3-chloroanilino)-6-oxohexanoate
SMILESCCCCCOC(=O)CCCCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H24ClNO3/c1-2-3-6-12-22-17(21)11-5-4-10-16(20)19-15-9-7-8-14(18)13-15/h7-9,13H,2-6,10-12H2,1H3,(H,19,20)
InChIKeyIQHCNEGTPWVMDQ-UHFFFAOYSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.57
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

Ethyl (3-chlorophenyl)carbamate
CID 247900
Cyclohexyl 2-[(3-chlorophenyl)carbamoyloxy]propanoate
CID 238987
4-[3-(3-Chloro-phenyl)-ureido]-butyric acid pentyl ester
CID 11381825
Methyl 4-(3,5-dichloroanilino)-4-oxobutanoate
CID 722013
Adipamide, N,N'-bis(3-chlorophenyl)-
CID 52104
Cyclohexyl 3'-chlorocarbanilate
CID 518079
Ethyl 4-[(4-chlorophenyl)amino]butanoate
CID 4140977
1-(Carbobutoxy)ethyl N-(3-chlorophenyl)carbamate
CID 294501
Methyl 4-[(3-chlorophenyl)amino]-4-oxobutanoate
CID 647202
methyl (5Z,8Z,11Z)-14-[(3-chlorophenyl)carbamoyloxy]tetradeca-5,8,11-trienoate
CID 168299219
[1-(3-Chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 3650521
Heptanoic acid 2-[3-(3-chloro-phenyl)-ureido]-ethyl ester
CID 11381826

Frequently Asked Questions

What is the IUPAC name of pentyl 6-(3-chloroanilino)-6-oxohexanoate?
The IUPAC name of pentyl 6-(3-chloroanilino)-6-oxohexanoate (CID 11209573) is pentyl 6-(3-chloroanilino)-6-oxohexanoate.
What is the SMILES notation for pentyl 6-(3-chloroanilino)-6-oxohexanoate?
The canonical SMILES for pentyl 6-(3-chloroanilino)-6-oxohexanoate is CCCCCOC(=O)CCCCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of pentyl 6-(3-chloroanilino)-6-oxohexanoate?
The InChIKey is IQHCNEGTPWVMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-2-3-6-12-22-17(21)11-5-4-10-16(20)19-15-9-7-8-14(18)13-15/h7-9,13H,2-6,10-12H2,1H3,(H,19,20).
What are the key properties of pentyl 6-(3-chloroanilino)-6-oxohexanoate?
pentyl 6-(3-chloroanilino)-6-oxohexanoate has a molecular weight of 325.84 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 6-(3-chloroanilino)-6-oxohexanoate is sourced from PubChem (CID 11209573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).