[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate

C20H17ClO5 — CID 17412643

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17ClO5/c21-15-5-3-14(4-6-15)20(8-1-9-20)19(23)24-11-16(22)13-2-7-17-18(10-13)26-12-25-17/h2-7,10H,1,8-9,11-12H2
InChIKeyBENJUYFEVJXPFU-UHFFFAOYSA-N
MW372.80 g/mol
LogP3.92
Rot. Bonds5

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate (PubChem CID 17412643) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
PubChem CID17412643
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17ClO5/c21-15-5-3-14(4-6-15)20(8-1-9-20)19(23)24-11-16(22)13-2-7-17-18(10-13)26-12-25-17/h2-7,10H,1,8-9,11-12H2
InChIKeyBENJUYFEVJXPFU-UHFFFAOYSA-N
XLogP3.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589291
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866218
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 16520238
phenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 55312475
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133273
[2-(3-chlorophenyl)-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
CID 155946371
1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 4827352
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 4239981
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589028
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8535682
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide
CID 9168076
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8632154

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate (CID 17412643) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate is O=C(COC(=O)C1(c2ccc(Cl)cc2)CCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
The InChIKey is BENJUYFEVJXPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5/c21-15-5-3-14(4-6-15)20(8-1-9-20)19(23)24-11-16(22)13-2-7-17-18(10-13)26-12-25-17/h2-7,10H,1,8-9,11-12H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate has a molecular weight of 372.80 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 17412643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).