1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene

C30H36F2O — CID 139863663

IUPAC1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
SMILESCCCCCC1CCC(c2ccc(CCc3cc4ccc(OC)cc4c(F)c3F)cc2)CC1
InChIInChI=1S/C30H36F2O/c1-3-4-5-6-21-7-12-23(13-8-21)24-14-9-22(10-15-24)11-16-26-19-25-17-18-27(33-2)20-28(25)30(32)29(26)31/h9-10,14-15,17-21,23H,3-8,11-13,16H2,1-2H3
InChIKeyHNXMWMNAVVWISY-UHFFFAOYSA-N
MW450.61 g/mol
LogP8.77
Rot. Bonds9

About 1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene

1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene (PubChem CID 139863663) has the molecular formula C30H36F2O and a molecular weight of 450.61 g/mol. Its IUPAC name is 1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene.

Molecular Properties

Compound Name1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
PubChem CID139863663
Molecular FormulaC30H36F2O
Molecular Weight450.61 g/mol
Exact Mass450.27
IUPAC Name1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
SMILESCCCCCC1CCC(c2ccc(CCc3cc4ccc(OC)cc4c(F)c3F)cc2)CC1
InChIInChI=1S/C30H36F2O/c1-3-4-5-6-21-7-12-23(13-8-21)24-14-9-22(10-15-24)11-16-26-19-25-17-18-27(33-2)20-28(25)30(32)29(26)31/h9-10,14-15,17-21,23H,3-8,11-13,16H2,1-2H3
InChIKeyHNXMWMNAVVWISY-UHFFFAOYSA-N
XLogP8.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene
CID 139861474
1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene
CID 139864071
1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863125
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene
CID 139870936
3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
CID 139863740
4-chloro-2-fluoro-1-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 23298836
1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724432
1,2-difluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-7-propylnaphthalene
CID 139860799
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
1-(difluoromethoxy)-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 14765980
1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene
CID 154607279
1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene
CID 139861566

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene?
The IUPAC name of 1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene (CID 139863663) is 1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene.
What is the SMILES notation for 1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene?
The canonical SMILES for 1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene is CCCCCC1CCC(c2ccc(CCc3cc4ccc(OC)cc4c(F)c3F)cc2)CC1.
What is the InChIKey of 1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene?
The InChIKey is HNXMWMNAVVWISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2O/c1-3-4-5-6-21-7-12-23(13-8-21)24-14-9-22(10-15-24)11-16-26-19-25-17-18-27(33-2)20-28(25)30(32)29(26)31/h9-10,14-15,17-21,23H,3-8,11-13,16H2,1-2H3.
What are the key properties of 1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene?
1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene has a molecular weight of 450.61 g/mol, XLogP of 8.77, 9 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-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139863663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).