(3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine

C19H23FO2 — CID 144829961

IUPAC(3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine
SMILESCC/C1=C(C2C=CC=C(F)CC2)/C=C/C(OC)=C\C=C\OC1
InChIInChI=1S/C19H23FO2/c1-3-15-14-22-13-5-8-18(21-2)11-12-19(15)16-6-4-7-17(20)10-9-16/h4-8,11-13,16H,3,9-10,14H2,1-2H3/b12-11+,13-5+,18-8+,19-15+
InChIKeyVUWTZHXGMVGXSB-UAKAEZOCSA-N
MW302.39 g/mol
LogP5.14
Rot. Bonds3

About (3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine

(3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine (PubChem CID 144829961) has the molecular formula C19H23FO2 and a molecular weight of 302.39 g/mol. Its IUPAC name is (3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine.

Molecular Properties

Compound Name(3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine
PubChem CID144829961
Molecular FormulaC19H23FO2
Molecular Weight302.39 g/mol
Exact Mass302.17
IUPAC Name(3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine
SMILESCC/C1=C(C2C=CC=C(F)CC2)/C=C/C(OC)=C\C=C\OC1
InChIInChI=1S/C19H23FO2/c1-3-15-14-22-13-5-8-18(21-2)11-12-19(15)16-6-4-7-17(20)10-9-16/h4-8,11-13,16H,3,9-10,14H2,1-2H3/b12-11+,13-5+,18-8+,19-15+
InChIKeyVUWTZHXGMVGXSB-UAKAEZOCSA-N
XLogP5.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.39
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine with MolForge

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Related Compounds

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CID 144334915
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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine?
The IUPAC name of (3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine (CID 144829961) is (3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine.
What is the SMILES notation for (3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine?
The canonical SMILES for (3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine is CC/C1=C(C2C=CC=C(F)CC2)/C=C/C(OC)=C\C=C\OC1.
What is the InChIKey of (3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine?
The InChIKey is VUWTZHXGMVGXSB-UAKAEZOCSA-N. The full InChI is InChI=1S/C19H23FO2/c1-3-15-14-22-13-5-8-18(21-2)11-12-19(15)16-6-4-7-17(20)10-9-16/h4-8,11-13,16H,3,9-10,14H2,1-2H3/b12-11+,13-5+,18-8+,19-15+.
What are the key properties of (3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine?
(3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine has a molecular weight of 302.39 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9E)-3-ethyl-4-(5-fluorocyclohepta-2,4-dien-1-yl)-7-methoxy-2H-oxecine is sourced from PubChem (CID 144829961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).