ethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate

C16H15ClO5 — CID 71505233

IUPACethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)c(COC(C)=O)o1
InChIInChI=1S/C16H15ClO5/c1-3-20-16(19)14-8-13(11-4-6-12(17)7-5-11)15(22-14)9-21-10(2)18/h4-8H,3,9H2,1-2H3
InChIKeyAIQHPWVAXNSKCZ-UHFFFAOYSA-N
MW322.74 g/mol
LogP3.84
Rot. Bonds5

About ethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate

ethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate (PubChem CID 71505233) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is ethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate
PubChem CID71505233
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Nameethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)c(COC(C)=O)o1
InChIInChI=1S/C16H15ClO5/c1-3-20-16(19)14-8-13(11-4-6-12(17)7-5-11)15(22-14)9-21-10(2)18/h4-8H,3,9H2,1-2H3
InChIKeyAIQHPWVAXNSKCZ-UHFFFAOYSA-N
XLogP3.84
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate?
The IUPAC name of ethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate (CID 71505233) is ethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate?
The canonical SMILES for ethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)c(COC(C)=O)o1.
What is the InChIKey of ethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate?
The InChIKey is AIQHPWVAXNSKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-3-20-16(19)14-8-13(11-4-6-12(17)7-5-11)15(22-14)9-21-10(2)18/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate?
ethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate has a molecular weight of 322.74 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 ethyl 5-(acetyloxymethyl)-4-(4-chlorophenyl)furan-2-carboxylate is sourced from PubChem (CID 71505233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).