3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene

C27H34F2O — CID 139863075

IUPAC3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene
SMILESC/C=C/C1CCC(C2CCC(c3ccc4cc(OCC)c(F)c(F)c4c3)CC2)CC1
InChIInChI=1S/C27H34F2O/c1-3-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-23-17-25(30-4-2)27(29)26(28)24(23)16-22/h3,5,14-21H,4,6-13H2,1-2H3/b5-3+
InChIKeyRQBZHKKYNWGJJM-HWKANZROSA-N
MW412.56 g/mol
LogP8.17
Rot. Bonds5

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

3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene (PubChem CID 139863075) has the molecular formula C27H34F2O and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene.

Molecular Properties

Compound Name3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene
PubChem CID139863075
Molecular FormulaC27H34F2O
Molecular Weight412.56 g/mol
Exact Mass412.26
IUPAC Name3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene
SMILESC/C=C/C1CCC(C2CCC(c3ccc4cc(OCC)c(F)c(F)c4c3)CC2)CC1
InChIInChI=1S/C27H34F2O/c1-3-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-23-17-25(30-4-2)27(29)26(28)24(23)16-22/h3,5,14-21H,4,6-13H2,1-2H3/b5-3+
InChIKeyRQBZHKKYNWGJJM-HWKANZROSA-N
XLogP8.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 58.17
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

1,2-difluoro-3-methoxy-7-[4-[(E)-prop-1-enyl]cyclohexyl]naphthalene
CID 139863353
1-fluoro-2-methoxy-6-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene
CID 139862049
7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene
CID 139860599
1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77469245
3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22385232
5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021249
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-prop-1-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440399
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene
CID 77345346
7-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(E)-but-2-enoxy]-1,2-difluoronaphthalene
CID 20807539
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440385
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene
CID 77345634

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene?
The IUPAC name of 3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene (CID 139863075) is 3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene.
What is the SMILES notation for 3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene?
The canonical SMILES for 3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene is C/C=C/C1CCC(C2CCC(c3ccc4cc(OCC)c(F)c(F)c4c3)CC2)CC1.
What is the InChIKey of 3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene?
The InChIKey is RQBZHKKYNWGJJM-HWKANZROSA-N. The full InChI is InChI=1S/C27H34F2O/c1-3-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-23-17-25(30-4-2)27(29)26(28)24(23)16-22/h3,5,14-21H,4,6-13H2,1-2H3/b5-3+.
What are the key properties of 3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene?
3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene has a molecular weight of 412.56 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene is sourced from PubChem (CID 139863075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).