1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene

C34H42F2 — CID 139861566

IUPAC1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene
SMILESCCC/C=C/C1CCC(c2ccc(CCc3ccc4cc(CCCCC)c(F)c(F)c4c3)cc2)CC1
InChIInChI=1S/C34H42F2/c1-3-5-7-9-25-13-18-28(19-14-25)29-20-15-26(16-21-29)11-12-27-17-22-30-24-31(10-8-6-4-2)33(35)34(36)32(30)23-27/h7,9,15-17,20-25,28H,3-6,8,10-14,18-19H2,1-2H3/b9-7+
InChIKeyUYGDPHAPSMBDNI-VQHVLOKHSA-N
MW488.71 g/mol
LogP10.27
Rot. Bonds11

About 1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene

1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene (PubChem CID 139861566) has the molecular formula C34H42F2 and a molecular weight of 488.71 g/mol. Its IUPAC name is 1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene.

Molecular Properties

Compound Name1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene
PubChem CID139861566
Molecular FormulaC34H42F2
Molecular Weight488.71 g/mol
Exact Mass488.33
IUPAC Name1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene
SMILESCCC/C=C/C1CCC(c2ccc(CCc3ccc4cc(CCCCC)c(F)c(F)c4c3)cc2)CC1
InChIInChI=1S/C34H42F2/c1-3-5-7-9-25-13-18-28(19-14-25)29-20-15-26(16-21-29)11-12-27-17-22-30-24-31(10-8-6-4-2)33(35)34(36)32(30)23-27/h7,9,15-17,20-25,28H,3-6,8,10-14,18-19H2,1-2H3/b9-7+
InChIKeyUYGDPHAPSMBDNI-VQHVLOKHSA-N
XLogP10.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-6-pentylnaphthalene
CID 139864116
1-fluoro-2-pentyl-6-[2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]ethyl]naphthalene
CID 139863811
1,2-difluoro-3-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]-7-pentylnaphthalene
CID 139860614
2-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-6-propylnaphthalene
CID 139863895
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-ethyl-6-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]naphthalene
CID 139862535
2-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]-6-pentylnaphthalene
CID 139861782
6-but-2-enoxy-1-fluoro-2-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]naphthalene
CID 139864218
1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
CID 139863663
3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene
CID 139861848
3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
CID 139863740

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene?
The IUPAC name of 1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene (CID 139861566) is 1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene.
What is the SMILES notation for 1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene?
The canonical SMILES for 1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene is CCC/C=C/C1CCC(c2ccc(CCc3ccc4cc(CCCCC)c(F)c(F)c4c3)cc2)CC1.
What is the InChIKey of 1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene?
The InChIKey is UYGDPHAPSMBDNI-VQHVLOKHSA-N. The full InChI is InChI=1S/C34H42F2/c1-3-5-7-9-25-13-18-28(19-14-25)29-20-15-26(16-21-29)11-12-27-17-22-30-24-31(10-8-6-4-2)33(35)34(36)32(30)23-27/h7,9,15-17,20-25,28H,3-6,8,10-14,18-19H2,1-2H3/b9-7+.
What are the key properties of 1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene?
1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene has a molecular weight of 488.71 g/mol, XLogP of 10.27, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene is sourced from PubChem (CID 139861566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).