butyl 4-(3-chloroanilino)-4-oxobutanoate

C14H18ClNO3 — CID 11087295

IUPACbutyl 4-(3-chloroanilino)-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-2-3-9-19-14(18)8-7-13(17)16-12-6-4-5-11(15)10-12/h4-6,10H,2-3,7-9H2,1H3,(H,16,17)
InChIKeyLZGJOVPVDSCZKW-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.40
Rot. Bonds7

About butyl 4-(3-chloroanilino)-4-oxobutanoate

butyl 4-(3-chloroanilino)-4-oxobutanoate (PubChem CID 11087295) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is butyl 4-(3-chloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-(3-chloroanilino)-4-oxobutanoate
PubChem CID11087295
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Namebutyl 4-(3-chloroanilino)-4-oxobutanoate
SMILESCCCCOC(=O)CCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-2-3-9-19-14(18)8-7-13(17)16-12-6-4-5-11(15)10-12/h4-6,10H,2-3,7-9H2,1H3,(H,16,17)
InChIKeyLZGJOVPVDSCZKW-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.40
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

butyl 2-(3-chloroanilino)-2-oxoacetate
CID 6424255
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
methyl 5-(3-chloroanilino)-5-oxopentanoate
CID 3987569
N-(3-chlorophenyl)-4-(4-methylphenoxy)butanamide
CID 2709974
ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate
CID 62013389
[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17259148
4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate
CID 91716065
heptyl 2-(3-chloroanilino)-2-oxoacetate
CID 6420863
octyl 2-(3-chloroanilino)acetate
CID 63541877
N-(3-chlorophenyl)-4-(methylamino)butanamide
CID 60843448
N-(3-chlorophenyl)-4-(4-propan-2-ylphenoxy)butanamide
CID 19207322
4-(4-bromophenoxy)-N-(3-chlorophenyl)butanamide
CID 7900115

Frequently Asked Questions

What is the IUPAC name of butyl 4-(3-chloroanilino)-4-oxobutanoate?
The IUPAC name of butyl 4-(3-chloroanilino)-4-oxobutanoate (CID 11087295) is butyl 4-(3-chloroanilino)-4-oxobutanoate.
What is the SMILES notation for butyl 4-(3-chloroanilino)-4-oxobutanoate?
The canonical SMILES for butyl 4-(3-chloroanilino)-4-oxobutanoate is CCCCOC(=O)CCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of butyl 4-(3-chloroanilino)-4-oxobutanoate?
The InChIKey is LZGJOVPVDSCZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-2-3-9-19-14(18)8-7-13(17)16-12-6-4-5-11(15)10-12/h4-6,10H,2-3,7-9H2,1H3,(H,16,17).
What are the key properties of butyl 4-(3-chloroanilino)-4-oxobutanoate?
butyl 4-(3-chloroanilino)-4-oxobutanoate has a molecular weight of 283.75 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3-chloroanilino)-4-oxobutanoate is sourced from PubChem (CID 11087295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).