2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene

C23H30F2O — CID 139334395

IUPAC2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene
SMILESCCOC1=C(F)C(F)C(C2=CCC(CCC3C=CC(C)CC3)C=C2)C=C1
InChIInChI=1S/C23H30F2O/c1-3-26-21-15-14-20(22(24)23(21)25)19-12-10-18(11-13-19)9-8-17-6-4-16(2)5-7-17/h4,6,10,12-18,20,22H,3,5,7-9,11H2,1-2H3
InChIKeySCVFLAYQFBNRNC-UHFFFAOYSA-N
MW360.49 g/mol
LogP6.61
Rot. Bonds6

About 2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene

2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene (PubChem CID 139334395) has the molecular formula C23H30F2O and a molecular weight of 360.49 g/mol. Its IUPAC name is 2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene
PubChem CID139334395
Molecular FormulaC23H30F2O
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene
SMILESCCOC1=C(F)C(F)C(C2=CCC(CCC3C=CC(C)CC3)C=C2)C=C1
InChIInChI=1S/C23H30F2O/c1-3-26-21-15-14-20(22(24)23(21)25)19-12-10-18(11-13-19)9-8-17-6-4-16(2)5-7-17/h4,6,10,12-18,20,22H,3,5,7-9,11H2,1-2H3
InChIKeySCVFLAYQFBNRNC-UHFFFAOYSA-N
XLogP6.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene?
The IUPAC name of 2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene (CID 139334395) is 2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene?
The canonical SMILES for 2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene is CCOC1=C(F)C(F)C(C2=CCC(CCC3C=CC(C)CC3)C=C2)C=C1.
What is the InChIKey of 2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene?
The InChIKey is SCVFLAYQFBNRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O/c1-3-26-21-15-14-20(22(24)23(21)25)19-12-10-18(11-13-19)9-8-17-6-4-16(2)5-7-17/h4,6,10,12-18,20,22H,3,5,7-9,11H2,1-2H3.
What are the key properties of 2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene?
2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene has a molecular weight of 360.49 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 139334395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).