1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene

C28H37FO — CID 139863034

IUPAC1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene
SMILESC/C=C/C1CCC(C2(OC)CCC(CC(F)c3cccc4ccccc34)CC2)CC1
InChIInChI=1S/C28H37FO/c1-3-7-21-12-14-24(15-13-21)28(30-2)18-16-22(17-19-28)20-27(29)26-11-6-9-23-8-4-5-10-25(23)26/h3-11,21-22,24,27H,12-20H2,1-2H3/b7-3+
InChIKeyRZZJRXHBLDMDRR-XVNBXDOJSA-N
MW408.60 g/mol
LogP8.20
Rot. Bonds6

About 1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene

1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene (PubChem CID 139863034) has the molecular formula C28H37FO and a molecular weight of 408.60 g/mol. Its IUPAC name is 1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene.

Molecular Properties

Compound Name1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene
PubChem CID139863034
Molecular FormulaC28H37FO
Molecular Weight408.60 g/mol
Exact Mass408.28
IUPAC Name1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene
SMILESC/C=C/C1CCC(C2(OC)CCC(CC(F)c3cccc4ccccc34)CC2)CC1
InChIInChI=1S/C28H37FO/c1-3-7-21-12-14-24(15-13-21)28(30-2)18-16-22(17-19-28)20-27(29)26-11-6-9-23-8-4-5-10-25(23)26/h3-11,21-22,24,27H,12-20H2,1-2H3/b7-3+
InChIKeyRZZJRXHBLDMDRR-XVNBXDOJSA-N
XLogP8.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.60
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene with MolForge

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Related Compounds

1-Methyl-4-(3-methylbutan-2-yl)-4-naphthalen-2-ylcyclohexan-1-ol
CID 127029340
Ether, bis(2-naphthylethyl)
CID 45455
4-(Naphthalen-2-ylmethyl)oxane
CID 127053132
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
9-(2-Methoxyethyl)anthracene
CID 281258
tert-butyl-[(2R,5S)-5-naphthalen-1-ylhexan-2-yl]oxy-diphenylsilane
CID 154722428
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
4-(4-Ethoxycyclohexyl)-2-fluoro-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20478261
2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene
CID 20654456
1-(4-Methoxycyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]-2,3-bis(trifluoromethyl)benzene
CID 20750873

Frequently Asked Questions

What is the IUPAC name of 1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene?
The IUPAC name of 1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene (CID 139863034) is 1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene.
What is the SMILES notation for 1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene?
The canonical SMILES for 1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene is C/C=C/C1CCC(C2(OC)CCC(CC(F)c3cccc4ccccc34)CC2)CC1.
What is the InChIKey of 1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene?
The InChIKey is RZZJRXHBLDMDRR-XVNBXDOJSA-N. The full InChI is InChI=1S/C28H37FO/c1-3-7-21-12-14-24(15-13-21)28(30-2)18-16-22(17-19-28)20-27(29)26-11-6-9-23-8-4-5-10-25(23)26/h3-11,21-22,24,27H,12-20H2,1-2H3/b7-3+.
What are the key properties of 1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene?
1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene has a molecular weight of 408.60 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-fluoro-2-[4-methoxy-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethyl]naphthalene is sourced from PubChem (CID 139863034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).