[2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate

C12H13ClO4 — CID 141034666

IUPAC[2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate
SMILESCCCOC(=O)OCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO4/c1-2-6-16-12(15)17-8-11(14)9-4-3-5-10(13)7-9/h3-5,7H,2,6,8H2,1H3
InChIKeyFWLNSWRDGQJRQB-UHFFFAOYSA-N
MW256.69 g/mol
LogP3.09
Rot. Bonds5

About [2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate

[2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate (PubChem CID 141034666) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate
PubChem CID141034666
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Name[2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate
SMILESCCCOC(=O)OCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO4/c1-2-6-16-12(15)17-8-11(14)9-4-3-5-10(13)7-9/h3-5,7H,2,6,8H2,1H3
InChIKeyFWLNSWRDGQJRQB-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl) propyl carbonate
CID 91713194
1-(3-chlorophenyl)-2-propan-2-yloxyethanone
CID 43798807
2-propoxyethyl 3-chlorobenzoate
CID 71145499
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
octyl 3-chlorobenzoate
CID 527808
1-(3-chlorophenyl)-2-prop-2-enoxyethanone
CID 62030238
ethyl 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 43218423
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
1-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethanone
CID 65126242
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
2-(propylamino)ethyl 3-chlorobenzoate
CID 82532787
1-(3-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 122651626

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate?
The IUPAC name of [2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate (CID 141034666) is [2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate.
What is the SMILES notation for [2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate?
The canonical SMILES for [2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate is CCCOC(=O)OCC(=O)c1cccc(Cl)c1.
What is the InChIKey of [2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate?
The InChIKey is FWLNSWRDGQJRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-2-6-16-12(15)17-8-11(14)9-4-3-5-10(13)7-9/h3-5,7H,2,6,8H2,1H3.
What are the key properties of [2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate?
[2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate has a molecular weight of 256.69 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate is sourced from PubChem (CID 141034666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).