methyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate

C18H18Cl3NO2 — CID 58957005

IUPACmethyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate
SMILESCOC(=O)CCCC(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl3NO2/c1-24-18(23)4-2-3-17(15-10-7-13(20)11-16(15)21)22-14-8-5-12(19)6-9-14/h5-11,17,22H,2-4H2,1H3
InChIKeyUGPNEWABEBEOND-UHFFFAOYSA-N
MW386.71 g/mol
LogP6.14
Rot. Bonds7

About methyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate

methyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate (PubChem CID 58957005) has the molecular formula C18H18Cl3NO2 and a molecular weight of 386.71 g/mol. Its IUPAC name is methyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate
PubChem CID58957005
Molecular FormulaC18H18Cl3NO2
Molecular Weight386.71 g/mol
Exact Mass385.04
IUPAC Namemethyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate
SMILESCOC(=O)CCCC(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl3NO2/c1-24-18(23)4-2-3-17(15-10-7-13(20)11-16(15)21)22-14-8-5-12(19)6-9-14/h5-11,17,22H,2-4H2,1H3
InChIKeyUGPNEWABEBEOND-UHFFFAOYSA-N
XLogP6.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.71
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-anilino-5-(4-chlorophenyl)pentanoate
CID 14576811
N-[4-[1-(2,4-dichlorophenyl)propylamino]phenyl]acetamide
CID 112827917
2-(2,4-dichlorophenyl)-2-(4-methoxyanilino)ethanol
CID 61044772
methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606
methyl 5-anilino-5-phenylpentanoate
CID 11818425
N-[1-(2,4-dichlorophenyl)propyl]-4-propan-2-ylaniline
CID 43503309
(3R)-3-(2,4-dichlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 102173737
methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate
CID 43536724
N-[1-(2,4-dichlorophenyl)propyl]-4-methylsulfanylaniline
CID 43503298
2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780716
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
2,6-dichloro-4-[1-(2,4-dichlorophenyl)propylamino]phenol
CID 107679171

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate?
The IUPAC name of methyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate (CID 58957005) is methyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate.
What is the SMILES notation for methyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate?
The canonical SMILES for methyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate is COC(=O)CCCC(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate?
The InChIKey is UGPNEWABEBEOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3NO2/c1-24-18(23)4-2-3-17(15-10-7-13(20)11-16(15)21)22-14-8-5-12(19)6-9-14/h5-11,17,22H,2-4H2,1H3.
What are the key properties of methyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate?
methyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate has a molecular weight of 386.71 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate is sourced from PubChem (CID 58957005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).