3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione

C12H11ClO4 — CID 82159776

IUPAC3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione
SMILESCOc1ccc(Cl)cc1CC1CC(=O)OC1=O
InChIInChI=1S/C12H11ClO4/c1-16-10-3-2-9(13)5-7(10)4-8-6-11(14)17-12(8)15/h2-3,5,8H,4,6H2,1H3
InChIKeyJXVYJSNHFIRDOS-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.98
Rot. Bonds3

About 3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione

3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione (PubChem CID 82159776) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione
PubChem CID82159776
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione
SMILESCOc1ccc(Cl)cc1CC1CC(=O)OC1=O
InChIInChI=1S/C12H11ClO4/c1-16-10-3-2-9(13)5-7(10)4-8-6-11(14)17-12(8)15/h2-3,5,8H,4,6H2,1H3
InChIKeyJXVYJSNHFIRDOS-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one
CID 82298629
4-chloro-2-(fluoromethyl)-1-methoxybenzene
CID 142810663
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
3-amino-1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 82160149
(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione
CID 70922310
3-[(5-chloro-2-methoxyphenyl)methyl]morpholine
CID 82293165
N-[[2-[(5-chloro-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 81017307
3-bromo-4-[(5-chloro-2-methoxyphenyl)methyl]thiolane
CID 83190412
2-[(3-bromo-2-methylcyclopentyl)methyl]-4-chloro-1-methoxybenzene
CID 64908394
3-[(2-methoxy-5-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 82159054
1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 62620064
(3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66935170

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione (CID 82159776) is 3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione is COc1ccc(Cl)cc1CC1CC(=O)OC1=O.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione?
The InChIKey is JXVYJSNHFIRDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c1-16-10-3-2-9(13)5-7(10)4-8-6-11(14)17-12(8)15/h2-3,5,8H,4,6H2,1H3.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione?
3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione has a molecular weight of 254.67 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione is sourced from PubChem (CID 82159776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).