4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one

C15H13NO4 — CID 72586620

IUPAC4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one
SMILESCOC1=CCC(C2=NOC(=O)C2=Cc2ccco2)C=C1
InChIInChI=1S/C15H13NO4/c1-18-11-6-4-10(5-7-11)14-13(15(17)20-16-14)9-12-3-2-8-19-12/h2-4,6-10H,5H2,1H3
InChIKeyQNSFQXGEPIERSU-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.68
Rot. Bonds3

About 4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one

4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one (PubChem CID 72586620) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one
PubChem CID72586620
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one
SMILESCOC1=CCC(C2=NOC(=O)C2=Cc2ccco2)C=C1
InChIInChI=1S/C15H13NO4/c1-18-11-6-4-10(5-7-11)14-13(15(17)20-16-14)9-12-3-2-8-19-12/h2-4,6-10H,5H2,1H3
InChIKeyQNSFQXGEPIERSU-UHFFFAOYSA-N
XLogP2.68
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one?
The IUPAC name of 4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one (CID 72586620) is 4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one.
What is the SMILES notation for 4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one?
The canonical SMILES for 4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one is COC1=CCC(C2=NOC(=O)C2=Cc2ccco2)C=C1.
What is the InChIKey of 4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one?
The InChIKey is QNSFQXGEPIERSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-18-11-6-4-10(5-7-11)14-13(15(17)20-16-14)9-12-3-2-8-19-12/h2-4,6-10H,5H2,1H3.
What are the key properties of 4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one?
4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one has a molecular weight of 271.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylidene)-3-(4-methoxycyclohexa-2,4-dien-1-yl)-1,2-oxazol-5-one is sourced from PubChem (CID 72586620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).