7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene

C29H40F2O — CID 139863036

IUPAC7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
SMILESCCCCCC1CCC(C2CCC(c3cc4ccc(OCC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C29H40F2O/c1-3-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)26-18-24-16-17-25(32-4-2)19-27(24)29(31)28(26)30/h16-23H,3-15H2,1-2H3
InChIKeyCEVGAXCZWPUXBE-UHFFFAOYSA-N
MW442.63 g/mol
LogP9.18
Rot. Bonds8

About 7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene

7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene (PubChem CID 139863036) has the molecular formula C29H40F2O and a molecular weight of 442.63 g/mol. Its IUPAC name is 7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene.

Molecular Properties

Compound Name7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
PubChem CID139863036
Molecular FormulaC29H40F2O
Molecular Weight442.63 g/mol
Exact Mass442.30
IUPAC Name7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
SMILESCCCCCC1CCC(C2CCC(c3cc4ccc(OCC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C29H40F2O/c1-3-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)26-18-24-16-17-25(32-4-2)19-27(24)29(31)28(26)30/h16-23H,3-15H2,1-2H3
InChIKeyCEVGAXCZWPUXBE-UHFFFAOYSA-N
XLogP9.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 59.18
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

1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863125
1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene
CID 139864071
1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene
CID 139863384
3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene
CID 139862345
7-but-2-enoxy-1,2-difluoro-3-(4-propylcyclohexyl)naphthalene
CID 139861294
1-fluoro-6-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863294
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane
CID 160986284
1-fluoro-2-(4-pentylcyclohexyl)-6-prop-2-enoxynaphthalene
CID 139862915
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649684

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene?
The IUPAC name of 7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene (CID 139863036) is 7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene.
What is the SMILES notation for 7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene?
The canonical SMILES for 7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene is CCCCCC1CCC(C2CCC(c3cc4ccc(OCC)cc4c(F)c3F)CC2)CC1.
What is the InChIKey of 7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene?
The InChIKey is CEVGAXCZWPUXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2O/c1-3-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)26-18-24-16-17-25(32-4-2)19-27(24)29(31)28(26)30/h16-23H,3-15H2,1-2H3.
What are the key properties of 7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene?
7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene has a molecular weight of 442.63 g/mol, XLogP of 9.18, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene is sourced from PubChem (CID 139863036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).