methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate

C12H11ClO5 — CID 132603382

IUPACmethyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate
SMILESCOC(=O)CC1OC(=O)c2c(OC)cc(Cl)cc21
InChIInChI=1S/C12H11ClO5/c1-16-9-4-6(13)3-7-8(5-10(14)17-2)18-12(15)11(7)9/h3-4,8H,5H2,1-2H3
InChIKeyPCMQSZNQTUDHQK-UHFFFAOYSA-N
MW270.67 g/mol
LogP2.12
Rot. Bonds3

About methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate

methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate (PubChem CID 132603382) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate
PubChem CID132603382
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Namemethyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate
SMILESCOC(=O)CC1OC(=O)c2c(OC)cc(Cl)cc21
InChIInChI=1S/C12H11ClO5/c1-16-9-4-6(13)3-7-8(5-10(14)17-2)18-12(15)11(7)9/h3-4,8H,5H2,1-2H3
InChIKeyPCMQSZNQTUDHQK-UHFFFAOYSA-N
XLogP2.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 19616095
3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2837120
3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 134864934
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
(3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one
CID 162933002
2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 41087886
N-(3-chloro-4-methoxyphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 26735813
3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3131567
3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 20571343
methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate
CID 70925530
(3S)-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 919485
3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one
CID 171977297

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate?
The IUPAC name of methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate (CID 132603382) is methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate.
What is the SMILES notation for methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate?
The canonical SMILES for methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate is COC(=O)CC1OC(=O)c2c(OC)cc(Cl)cc21.
What is the InChIKey of methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate?
The InChIKey is PCMQSZNQTUDHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5/c1-16-9-4-6(13)3-7-8(5-10(14)17-2)18-12(15)11(7)9/h3-4,8H,5H2,1-2H3.
What are the key properties of methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate?
methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate has a molecular weight of 270.67 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate is sourced from PubChem (CID 132603382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).