3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene

C29H32F2O — CID 139861474

IUPAC3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene
SMILESC=CCCC1CCC(c2ccc(CCc3cc4ccc(OC)cc4c(F)c3F)cc2)CC1
InChIInChI=1S/C29H32F2O/c1-3-4-5-20-6-11-22(12-7-20)23-13-8-21(9-14-23)10-15-25-18-24-16-17-26(32-2)19-27(24)29(31)28(25)30/h3,8-9,13-14,16-20,22H,1,4-7,10-12,15H2,2H3
InChIKeyCMHPOERTDNOCAX-UHFFFAOYSA-N
MW434.57 g/mol
LogP8.15
Rot. Bonds8

About 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene

3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene (PubChem CID 139861474) has the molecular formula C29H32F2O and a molecular weight of 434.57 g/mol. Its IUPAC name is 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene.

Molecular Properties

Compound Name3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene
PubChem CID139861474
Molecular FormulaC29H32F2O
Molecular Weight434.57 g/mol
Exact Mass434.24
IUPAC Name3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene
SMILESC=CCCC1CCC(c2ccc(CCc3cc4ccc(OC)cc4c(F)c3F)cc2)CC1
InChIInChI=1S/C29H32F2O/c1-3-4-5-20-6-11-22(12-7-20)23-13-8-21(9-14-23)10-15-25-18-24-16-17-26(32-2)19-27(24)29(31)28(25)30/h3,8-9,13-14,16-20,22H,1,4-7,10-12,15H2,2H3
InChIKeyCMHPOERTDNOCAX-UHFFFAOYSA-N
XLogP8.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
CID 139863740
3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene
CID 139861848
1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
CID 139863663
7-(4-but-3-enylcyclohexyl)-1,2-difluoro-3-[(E)-pent-3-enyl]naphthalene
CID 139863275
6-but-2-enoxy-2-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139864036
3-but-3-enyl-7-[2-[4-(4-ethenylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene
CID 139863503
3-[2-[4-(4-ethenylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
CID 139862825
2-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-6-prop-2-enoxynaphthalene
CID 139863023
7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene
CID 139860599
3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene
CID 139862345
3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene
CID 139860462
6-(4-but-3-enylcyclohexyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139874600

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene?
The IUPAC name of 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene (CID 139861474) is 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene.
What is the SMILES notation for 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene?
The canonical SMILES for 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene is C=CCCC1CCC(c2ccc(CCc3cc4ccc(OC)cc4c(F)c3F)cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene?
The InChIKey is CMHPOERTDNOCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2O/c1-3-4-5-20-6-11-22(12-7-20)23-13-8-21(9-14-23)10-15-25-18-24-16-17-26(32-2)19-27(24)29(31)28(25)30/h3,8-9,13-14,16-20,22H,1,4-7,10-12,15H2,2H3.
What are the key properties of 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene?
3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene has a molecular weight of 434.57 g/mol, XLogP of 8.15, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene is sourced from PubChem (CID 139861474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).