methyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate

C24H30ClNO3 — CID 54477565

IUPACmethyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate
SMILESCOC(=O)CCCCCCCN(C(=O)c1ccc(Cl)cc1)c1c(C)cccc1C
InChIInChI=1S/C24H30ClNO3/c1-18-10-9-11-19(2)23(18)26(24(28)20-13-15-21(25)16-14-20)17-8-6-4-5-7-12-22(27)29-3/h9-11,13-16H,4-8,12,17H2,1-3H3
InChIKeyXMQZICQSBYGYLS-UHFFFAOYSA-N
MW415.96 g/mol
LogP6.12
Rot. Bonds10

About methyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate

methyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate (PubChem CID 54477565) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is methyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate.

Molecular Properties

Compound Namemethyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate
PubChem CID54477565
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Namemethyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate
SMILESCOC(=O)CCCCCCCN(C(=O)c1ccc(Cl)cc1)c1c(C)cccc1C
InChIInChI=1S/C24H30ClNO3/c1-18-10-9-11-19(2)23(18)26(24(28)20-13-15-21(25)16-14-20)17-8-6-4-5-7-12-22(27)29-3/h9-11,13-16H,4-8,12,17H2,1-3H3
InChIKeyXMQZICQSBYGYLS-UHFFFAOYSA-N
XLogP6.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.96
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoylamino]-3-hydroxypropanoic acid
CID 22814612
4-(N-[3-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-oxopropanoyl]-2,6-dimethylanilino)butanoic acid
CID 88762425
(2,6-dimethylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 2493229
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319
methyl 6-(N-acetylanilino)hexanoate
CID 14219907
methyl 6-[(3-chlorobenzoyl)amino]hexanoate
CID 43404554
8-(N-(4-chlorobenzoyl)-4-hydroxyanilino)octanoic acid
CID 13025810
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 4-[4-(4-chlorobenzoyl)phenyl]butanoate
CID 10781715
methyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate
CID 21163361
3-(N-acetyl-2,6-dimethylanilino)-N-(4-chlorophenyl)propanamide
CID 113124917
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203

Frequently Asked Questions

What is the IUPAC name of methyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate?
The IUPAC name of methyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate (CID 54477565) is methyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate.
What is the SMILES notation for methyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate?
The canonical SMILES for methyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate is COC(=O)CCCCCCCN(C(=O)c1ccc(Cl)cc1)c1c(C)cccc1C.
What is the InChIKey of methyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate?
The InChIKey is XMQZICQSBYGYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO3/c1-18-10-9-11-19(2)23(18)26(24(28)20-13-15-21(25)16-14-20)17-8-6-4-5-7-12-22(27)29-3/h9-11,13-16H,4-8,12,17H2,1-3H3.
What are the key properties of methyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate?
methyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate has a molecular weight of 415.96 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate is sourced from PubChem (CID 54477565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).