butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate

C21H22ClNO4 — CID 108808160

IUPACbutyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClNO4/c1-2-3-14-27-21(26)16-6-10-18(11-7-16)23-20(25)13-12-19(24)15-4-8-17(22)9-5-15/h4-11H,2-3,12-14H2,1H3,(H,23,25)
InChIKeyQNTYKCNZGALVEQ-UHFFFAOYSA-N
MW387.86 g/mol
LogP4.90
Rot. Bonds9

About butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate

butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate (PubChem CID 108808160) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
PubChem CID108808160
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Namebutyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClNO4/c1-2-3-14-27-21(26)16-6-10-18(11-7-16)23-20(25)13-12-19(24)15-4-8-17(22)9-5-15/h4-11H,2-3,12-14H2,1H3,(H,23,25)
InChIKeyQNTYKCNZGALVEQ-UHFFFAOYSA-N
XLogP4.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[4-[2-(4-chlorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 2883144
butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 7927019
butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
propyl 4-[3-(4-chlorophenyl)propanoylamino]benzoate
CID 19220847
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
propan-2-yl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 26716884
butyl 4-[[4-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 4219345
butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate
CID 108807478
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732137
butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
CID 45372656

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate?
The IUPAC name of butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate (CID 108808160) is butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate?
The InChIKey is QNTYKCNZGALVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-2-3-14-27-21(26)16-6-10-18(11-7-16)23-20(25)13-12-19(24)15-4-8-17(22)9-5-15/h4-11H,2-3,12-14H2,1H3,(H,23,25).
What are the key properties of butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate?
butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate has a molecular weight of 387.86 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 108808160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).