2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene

C24H27F3O — CID 139862155

IUPAC2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene
SMILESC=CCCC1CCC(C(F)(F)Oc2cc3ccc(/C=C/C)cc3cc2F)CC1
InChIInChI=1S/C24H27F3O/c1-3-5-7-17-9-12-21(13-10-17)24(26,27)28-23-16-19-11-8-18(6-4-2)14-20(19)15-22(23)25/h3-4,6,8,11,14-17,21H,1,5,7,9-10,12-13H2,2H3/b6-4+
InChIKeyDIEDRTLJUIRIDF-GQCTYLIASA-N
MW388.47 g/mol
LogP7.76
Rot. Bonds7

About 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene

2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene (PubChem CID 139862155) has the molecular formula C24H27F3O and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene.

Molecular Properties

Compound Name2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene
PubChem CID139862155
Molecular FormulaC24H27F3O
Molecular Weight388.47 g/mol
Exact Mass388.20
IUPAC Name2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene
SMILESC=CCCC1CCC(C(F)(F)Oc2cc3ccc(/C=C/C)cc3cc2F)CC1
InChIInChI=1S/C24H27F3O/c1-3-5-7-17-9-12-21(13-10-17)24(26,27)28-23-16-19-11-8-18(6-4-2)14-20(19)15-22(23)25/h3-4,6,8,11,14-17,21H,1,5,7,9-10,12-13H2,2H3/b6-4+
InChIKeyDIEDRTLJUIRIDF-GQCTYLIASA-N
XLogP7.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 57.76
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

2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-propylnaphthalene
CID 139861808
2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
CID 139860839
2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-[(E)-prop-1-enyl]naphthalene
CID 139862065
2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-6-[(E)-prop-1-enyl]naphthalene
CID 139861903
6-[difluoro-[4-[(E)-prop-1-enyl]cyclohexyl]methoxy]-3-fluoro-2-propylnaphthalene
CID 139860541
4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene
CID 123290096
5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 122577214
2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene
CID 139863204
4-[difluoro-[4-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 122502215
6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858293
1-but-3-enyl-2-fluoro-4-prop-1-enylbenzene
CID 58719127
2-[(6R,8aR)-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-prop-1-enyl-1,2,3,4-tetrahydronaphthalene
CID 90779814

Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene?
The IUPAC name of 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene (CID 139862155) is 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene.
What is the SMILES notation for 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene?
The canonical SMILES for 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene is C=CCCC1CCC(C(F)(F)Oc2cc3ccc(/C=C/C)cc3cc2F)CC1.
What is the InChIKey of 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene?
The InChIKey is DIEDRTLJUIRIDF-GQCTYLIASA-N. The full InChI is InChI=1S/C24H27F3O/c1-3-5-7-17-9-12-21(13-10-17)24(26,27)28-23-16-19-11-8-18(6-4-2)14-20(19)15-22(23)25/h3-4,6,8,11,14-17,21H,1,5,7,9-10,12-13H2,2H3/b6-4+.
What are the key properties of 2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene?
2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-[(E)-prop-1-enyl]naphthalene has a molecular weight of 388.47 g/mol, XLogP of 7.76, 7 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-[(E)-prop-1-enyl]naphthalene is sourced from PubChem (CID 139862155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).