2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene

C26H33F3O — CID 139860839

IUPAC2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
SMILESC=CCCC1CCC(C(F)(F)Oc2cc3ccc(CCCCC)cc3cc2F)CC1
InChIInChI=1S/C26H33F3O/c1-3-5-7-9-20-10-13-21-18-25(24(27)17-22(21)16-20)30-26(28,29)23-14-11-19(12-15-23)8-6-4-2/h4,10,13,16-19,23H,2-3,5-9,11-12,14-15H2,1H3
InChIKeyKYTLMUXIDMNQNV-UHFFFAOYSA-N
MW418.54 g/mol
LogP8.46
Rot. Bonds10

About 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene

2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene (PubChem CID 139860839) has the molecular formula C26H33F3O and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene.

Molecular Properties

Compound Name2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
PubChem CID139860839
Molecular FormulaC26H33F3O
Molecular Weight418.54 g/mol
Exact Mass418.25
IUPAC Name2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
SMILESC=CCCC1CCC(C(F)(F)Oc2cc3ccc(CCCCC)cc3cc2F)CC1
InChIInChI=1S/C26H33F3O/c1-3-5-7-9-20-10-13-21-18-25(24(27)17-22(21)16-20)30-26(28,29)23-14-11-19(12-15-23)8-6-4-2/h4,10,13,16-19,23H,2-3,5-9,11-12,14-15H2,1H3
InChIKeyKYTLMUXIDMNQNV-UHFFFAOYSA-N
XLogP8.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-propylnaphthalene
CID 139861808
2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene
CID 139862155
2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene
CID 139860728
2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene
CID 139863041
2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene
CID 139863204
2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
CID 139862460
2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
CID 139862382
2-[difluoro-(4-methoxyphenyl)methoxy]-3-fluoro-6-propylnaphthalene
CID 139861032
6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene
CID 139863906
2-but-3-enyl-6-(4-pentylphenyl)naphthalene
CID 139860505
2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19008189
2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139862364

Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene?
The IUPAC name of 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene (CID 139860839) is 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene.
What is the SMILES notation for 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene?
The canonical SMILES for 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene is C=CCCC1CCC(C(F)(F)Oc2cc3ccc(CCCCC)cc3cc2F)CC1.
What is the InChIKey of 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene?
The InChIKey is KYTLMUXIDMNQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3O/c1-3-5-7-9-20-10-13-21-18-25(24(27)17-22(21)16-20)30-26(28,29)23-14-11-19(12-15-23)8-6-4-2/h4,10,13,16-19,23H,2-3,5-9,11-12,14-15H2,1H3.
What are the key properties of 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene?
2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene has a molecular weight of 418.54 g/mol, XLogP of 8.46, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene is sourced from PubChem (CID 139860839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).