1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane

C24H32F2O — CID 126727501

IUPAC1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane
SMILESC=C/C(=C\C=C\C=C1/CC/C1=C(OCCC)/C(F)=C/F)C1CCC(C)CC1
InChIInChI=1S/C24H32F2O/c1-4-16-27-24(23(26)17-25)22-15-14-21(22)9-7-6-8-19(5-2)20-12-10-18(3)11-13-20/h5-9,17-18,20H,2,4,10-16H2,1,3H3/b7-6+,19-8+,21-9+,23-17-,24-22+
InChIKeyILBSVGMLTJTDHZ-AVSDKNKUSA-N
MW374.52 g/mol
LogP7.66
Rot. Bonds8

About 1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane

1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane (PubChem CID 126727501) has the molecular formula C24H32F2O and a molecular weight of 374.52 g/mol. Its IUPAC name is 1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane.

Molecular Properties

Compound Name1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane
PubChem CID126727501
Molecular FormulaC24H32F2O
Molecular Weight374.52 g/mol
Exact Mass374.24
IUPAC Name1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane
SMILESC=C/C(=C\C=C\C=C1/CC/C1=C(OCCC)/C(F)=C/F)C1CCC(C)CC1
InChIInChI=1S/C24H32F2O/c1-4-16-27-24(23(26)17-25)22-15-14-21(22)9-7-6-8-19(5-2)20-12-10-18(3)11-13-20/h5-9,17-18,20H,2,4,10-16H2,1,3H3/b7-6+,19-8+,21-9+,23-17-,24-22+
InChIKeyILBSVGMLTJTDHZ-AVSDKNKUSA-N
XLogP7.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane?
The IUPAC name of 1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane (CID 126727501) is 1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane.
What is the SMILES notation for 1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane?
The canonical SMILES for 1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane is C=C/C(=C\C=C\C=C1/CC/C1=C(OCCC)/C(F)=C/F)C1CCC(C)CC1.
What is the InChIKey of 1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane?
The InChIKey is ILBSVGMLTJTDHZ-AVSDKNKUSA-N. The full InChI is InChI=1S/C24H32F2O/c1-4-16-27-24(23(26)17-25)22-15-14-21(22)9-7-6-8-19(5-2)20-12-10-18(3)11-13-20/h5-9,17-18,20H,2,4,10-16H2,1,3H3/b7-6+,19-8+,21-9+,23-17-,24-22+.
What are the key properties of 1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane?
1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane has a molecular weight of 374.52 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane is sourced from PubChem (CID 126727501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).