[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate

C13H11ClO3 — CID 174791269

IUPAC[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate
SMILESCc1oc(-c2ccc(Cl)cc2)cc1COC=O
InChIInChI=1S/C13H11ClO3/c1-9-11(7-16-8-15)6-13(17-9)10-2-4-12(14)5-3-10/h2-6,8H,7H2,1H3
InChIKeySVWRSSQBWKVUBZ-UHFFFAOYSA-N
MW250.68 g/mol
LogP3.58
Rot. Bonds4

About [5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate

[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate (PubChem CID 174791269) has the molecular formula C13H11ClO3 and a molecular weight of 250.68 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate
PubChem CID174791269
Molecular FormulaC13H11ClO3
Molecular Weight250.68 g/mol
Exact Mass250.04
IUPAC Name[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate
SMILESCc1oc(-c2ccc(Cl)cc2)cc1COC=O
InChIInChI=1S/C13H11ClO3/c1-9-11(7-16-8-15)6-13(17-9)10-2-4-12(14)5-3-10/h2-6,8H,7H2,1H3
InChIKeySVWRSSQBWKVUBZ-UHFFFAOYSA-N
XLogP3.58
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate?
The IUPAC name of [5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate (CID 174791269) is [5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate.
What is the SMILES notation for [5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate?
The canonical SMILES for [5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate is Cc1oc(-c2ccc(Cl)cc2)cc1COC=O.
What is the InChIKey of [5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate?
The InChIKey is SVWRSSQBWKVUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3/c1-9-11(7-16-8-15)6-13(17-9)10-2-4-12(14)5-3-10/h2-6,8H,7H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate?
[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate has a molecular weight of 250.68 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl formate is sourced from PubChem (CID 174791269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).