3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

C18H15ClO5 — CID 2837120

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO5/c1-22-14-8-7-12-15(24-18(21)16(12)17(14)23-2)9-13(20)10-3-5-11(19)6-4-10/h3-8,15H,9H2,1-2H3
InChIKeyIBZYTAIRCPRBPK-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.84
Rot. Bonds5

About 3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 2837120) has the molecular formula C18H15ClO5 and a molecular weight of 346.77 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID2837120
Molecular FormulaC18H15ClO5
Molecular Weight346.77 g/mol
Exact Mass346.06
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClO5/c1-22-14-8-7-12-15(24-18(21)16(12)17(14)23-2)9-13(20)10-3-5-11(19)6-4-10/h3-8,15H,9H2,1-2H3
InChIKeyIBZYTAIRCPRBPK-UHFFFAOYSA-N
XLogP3.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 2837120) is 3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is IBZYTAIRCPRBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO5/c1-22-14-8-7-12-15(24-18(21)16(12)17(14)23-2)9-13(20)10-3-5-11(19)6-4-10/h3-8,15H,9H2,1-2H3.
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 346.77 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 2837120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).