[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate

C20H20ClNO5 — CID 9067673

IUPAC[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H20ClNO5/c1-13(2)11-26-19(24)14-6-8-17(9-7-14)22-18(23)12-27-20(25)15-4-3-5-16(21)10-15/h3-10,13H,11-12H2,1-2H3,(H,22,23)
InChIKeyMMYOXSBDLMOVNT-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.95
Rot. Bonds7

About [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate

[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate (PubChem CID 9067673) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate
PubChem CID9067673
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H20ClNO5/c1-13(2)11-26-19(24)14-6-8-17(9-7-14)22-18(23)12-27-20(25)15-4-3-5-16(21)10-15/h3-10,13H,11-12H2,1-2H3,(H,22,23)
InChIKeyMMYOXSBDLMOVNT-UHFFFAOYSA-N
XLogP3.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 9067753
[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
CID 2503816
2-methylpropyl 4-[[2-(3-ethylphenoxy)acetyl]amino]benzoate
CID 19177259
[2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2680545
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
2-methoxyethyl 4-[(3-chlorobenzoyl)amino]benzoate
CID 19169303
[2-(4-carbamoylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582351
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 46860354

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate?
The IUPAC name of [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate (CID 9067673) is [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate?
The canonical SMILES for [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate is CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate?
The InChIKey is MMYOXSBDLMOVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-13(2)11-26-19(24)14-6-8-17(9-7-14)22-18(23)12-27-20(25)15-4-3-5-16(21)10-15/h3-10,13H,11-12H2,1-2H3,(H,22,23).
What are the key properties of [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate?
[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate has a molecular weight of 389.84 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-chlorobenzoate is sourced from PubChem (CID 9067673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).