1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene

C29H39FO — CID 139862635

IUPAC1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene
SMILESC/C=C/C1CCC(C2(OCC)CCC(CC(F)c3cccc4ccccc34)CC2)CC1
InChIInChI=1S/C29H39FO/c1-3-8-22-13-15-25(16-14-22)29(31-4-2)19-17-23(18-20-29)21-28(30)27-12-7-10-24-9-5-6-11-26(24)27/h3,5-12,22-23,25,28H,4,13-21H2,1-2H3/b8-3+
InChIKeyJJCCMKXFJJUDFQ-FPYGCLRLSA-N
MW422.63 g/mol
LogP8.59
Rot. Bonds7

About 1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene

1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene (PubChem CID 139862635) has the molecular formula C29H39FO and a molecular weight of 422.63 g/mol. Its IUPAC name is 1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene.

Molecular Properties

Compound Name1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene
PubChem CID139862635
Molecular FormulaC29H39FO
Molecular Weight422.63 g/mol
Exact Mass422.30
IUPAC Name1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene
SMILESC/C=C/C1CCC(C2(OCC)CCC(CC(F)c3cccc4ccccc34)CC2)CC1
InChIInChI=1S/C29H39FO/c1-3-8-22-13-15-25(16-14-22)29(31-4-2)19-17-23(18-20-29)21-28(30)27-12-7-10-24-9-5-6-11-26(24)27/h3,5-12,22-23,25,28H,4,13-21H2,1-2H3/b8-3+
InChIKeyJJCCMKXFJJUDFQ-FPYGCLRLSA-N
XLogP8.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 58.59
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

Ether, bis(2-naphthylethyl)
CID 45455
4-(Naphthalen-2-ylmethyl)oxane
CID 127053132
2-Butoxy-6-(4-pentyl-phenyl)-decahydro-naphthalene
CID 56606419
2-fluoro-2,3-dimethyl-3-[2-[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]cyclopropyl]oxirane
CID 135071721
2-fluoro-2,3-dimethyl-3-[2-[4-[(E)-2-naphthalen-2-ylethenyl]phenyl]cyclopropyl]oxirane
CID 135071722
1-(2-(1,1-Difluoro-2phenylethoxy)ethyl)naphthalene
CID 156025525
9-(2-Methoxyethyl)anthracene
CID 281258
tert-butyl-[(2R,5S)-5-naphthalen-1-ylhexan-2-yl]oxy-diphenylsilane
CID 154722428
2-(4-Methoxybutyl)naphthalene
CID 54126591
4-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxane
CID 76319357
1-[1-Fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]naphthalene
CID 10729118
1-[4-(3-Fluoropropyl)cyclohexyl]-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethyl]benzene
CID 17764924

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene?
The IUPAC name of 1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene (CID 139862635) is 1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene.
What is the SMILES notation for 1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene?
The canonical SMILES for 1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene is C/C=C/C1CCC(C2(OCC)CCC(CC(F)c3cccc4ccccc34)CC2)CC1.
What is the InChIKey of 1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene?
The InChIKey is JJCCMKXFJJUDFQ-FPYGCLRLSA-N. The full InChI is InChI=1S/C29H39FO/c1-3-8-22-13-15-25(16-14-22)29(31-4-2)19-17-23(18-20-29)21-28(30)27-12-7-10-24-9-5-6-11-26(24)27/h3,5-12,22-23,25,28H,4,13-21H2,1-2H3/b8-3+.
What are the key properties of 1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene?
1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene has a molecular weight of 422.63 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-ethoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-1-fluoroethyl]naphthalene is sourced from PubChem (CID 139862635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).