1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene

C28H36F2O — CID 139861247

IUPAC1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene
SMILESC/C=C/C1CCC(C2CCC(C(C)c3cc4ccc(OC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C28H36F2O/c1-4-5-19-6-8-21(9-7-19)22-12-10-20(11-13-22)18(2)25-16-23-14-15-24(31-3)17-26(23)28(30)27(25)29/h4-5,14-22H,6-13H2,1-3H3/b5-4+
InChIKeyUEVHDMVJKKJHTQ-SNAWJCMRSA-N
MW426.59 g/mol
LogP8.42
Rot. Bonds5

About 1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene

1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene (PubChem CID 139861247) has the molecular formula C28H36F2O and a molecular weight of 426.59 g/mol. Its IUPAC name is 1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene.

Molecular Properties

Compound Name1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene
PubChem CID139861247
Molecular FormulaC28H36F2O
Molecular Weight426.59 g/mol
Exact Mass426.27
IUPAC Name1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene
SMILESC/C=C/C1CCC(C2CCC(C(C)c3cc4ccc(OC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C28H36F2O/c1-4-5-19-6-8-21(9-7-19)22-12-10-20(11-13-22)18(2)25-16-23-14-15-24(31-3)17-26(23)28(30)27(25)29/h4-5,14-22H,6-13H2,1-3H3/b5-4+
InChIKeyUEVHDMVJKKJHTQ-SNAWJCMRSA-N
XLogP8.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 58.42
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 1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene?
The IUPAC name of 1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene (CID 139861247) is 1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene.
What is the SMILES notation for 1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene?
The canonical SMILES for 1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene is C/C=C/C1CCC(C2CCC(C(C)c3cc4ccc(OC)cc4c(F)c3F)CC2)CC1.
What is the InChIKey of 1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene?
The InChIKey is UEVHDMVJKKJHTQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C28H36F2O/c1-4-5-19-6-8-21(9-7-19)22-12-10-20(11-13-22)18(2)25-16-23-14-15-24(31-3)17-26(23)28(30)27(25)29/h4-5,14-22H,6-13H2,1-3H3/b5-4+.
What are the key properties of 1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene?
1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene has a molecular weight of 426.59 g/mol, XLogP of 8.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-7-methoxy-3-[1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene is sourced from PubChem (CID 139861247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).