1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene

C28H29F — CID 139876573

IUPAC1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
SMILESCCCc1ccc2c(F)c(C#Cc3ccc(C4CCC(C)CC4)cc3)ccc2c1
InChIInChI=1S/C28H29F/c1-3-4-22-10-18-27-26(19-22)17-16-25(28(27)29)15-9-21-7-13-24(14-8-21)23-11-5-20(2)6-12-23/h7-8,10,13-14,16-20,23H,3-6,11-12H2,1-2H3
InChIKeyHQURELVHBCXMMM-UHFFFAOYSA-N
MW384.54 g/mol
LogP7.62
Rot. Bonds3

About 1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene

1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene (PubChem CID 139876573) has the molecular formula C28H29F and a molecular weight of 384.54 g/mol. Its IUPAC name is 1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene.

Molecular Properties

Compound Name1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
PubChem CID139876573
Molecular FormulaC28H29F
Molecular Weight384.54 g/mol
Exact Mass384.23
IUPAC Name1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
SMILESCCCc1ccc2c(F)c(C#Cc3ccc(C4CCC(C)CC4)cc3)ccc2c1
InChIInChI=1S/C28H29F/c1-3-4-22-10-18-27-26(19-22)17-16-25(28(27)29)15-9-21-7-13-24(14-8-21)23-11-5-20(2)6-12-23/h7-8,10,13-14,16-20,23H,3-6,11-12H2,1-2H3
InChIKeyHQURELVHBCXMMM-UHFFFAOYSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385
6-ethyl-1-fluoro-2-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876172
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139850846
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139877114
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene
CID 139877253
2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876531
2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912548
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139877478

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene?
The IUPAC name of 1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene (CID 139876573) is 1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene.
What is the SMILES notation for 1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene?
The canonical SMILES for 1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene is CCCc1ccc2c(F)c(C#Cc3ccc(C4CCC(C)CC4)cc3)ccc2c1.
What is the InChIKey of 1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene?
The InChIKey is HQURELVHBCXMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F/c1-3-4-22-10-18-27-26(19-22)17-16-25(28(27)29)15-9-21-7-13-24(14-8-21)23-11-5-20(2)6-12-23/h7-8,10,13-14,16-20,23H,3-6,11-12H2,1-2H3.
What are the key properties of 1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene?
1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene has a molecular weight of 384.54 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene is sourced from PubChem (CID 139876573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).