(2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C26H29F — CID 20809824

IUPAC(2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCc1ccc(C#Cc2ccc([C@@H]3CC[C@@H]4CC(C)CC[C@@H]4C3)cc2F)cc1
InChIInChI=1S/C26H29F/c1-18-3-6-20(7-4-18)8-10-21-11-12-25(17-26(21)27)24-14-13-22-15-19(2)5-9-23(22)16-24/h3-4,6-7,11-12,17,19,22-24H,5,9,13-16H2,1-2H3/t19?,22-,23-,24-/m1/s1
InChIKeyDYPNFZVNTMHZES-RDJJLVMJSA-N
MW360.52 g/mol
LogP6.85
Rot. Bonds1

About (2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809824) has the molecular formula C26H29F and a molecular weight of 360.52 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20809824
Molecular FormulaC26H29F
Molecular Weight360.52 g/mol
Exact Mass360.23
IUPAC Name(2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCc1ccc(C#Cc2ccc([C@@H]3CC[C@@H]4CC(C)CC[C@@H]4C3)cc2F)cc1
InChIInChI=1S/C26H29F/c1-18-3-6-20(7-4-18)8-10-21-11-12-25(17-26(21)27)24-14-13-22-15-19(2)5-9-23(22)16-24/h3-4,6-7,11-12,17,19,22-24H,5,9,13-16H2,1-2H3/t19?,22-,23-,24-/m1/s1
InChIKeyDYPNFZVNTMHZES-RDJJLVMJSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 56.85
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

2-ethoxy-6-[3-fluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866305
1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene
CID 20683257
2-but-3-enyl-6-[3-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869864
2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868467
2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869651
2-[3,5-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867786
2-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867685
2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867247
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383566
2-but-3-enyl-6-[4-[2-(2,3-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868706
2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]-1-[2-(4-methylphenyl)ethynyl]benzene
CID 21136689
6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
CID 20808423

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809824) is (2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is Cc1ccc(C#Cc2ccc([C@@H]3CC[C@@H]4CC(C)CC[C@@H]4C3)cc2F)cc1.
What is the InChIKey of (2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is DYPNFZVNTMHZES-RDJJLVMJSA-N. The full InChI is InChI=1S/C26H29F/c1-18-3-6-20(7-4-18)8-10-21-11-12-25(17-26(21)27)24-14-13-22-15-19(2)5-9-23(22)16-24/h3-4,6-7,11-12,17,19,22-24H,5,9,13-16H2,1-2H3/t19?,22-,23-,24-/m1/s1.
What are the key properties of (2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 360.52 g/mol, XLogP of 6.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).