(4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C27H34F2O — CID 20809473

IUPAC(4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OC(F)F)cc4)cc3)CC[C@@H]2C1
InChIInChI=1S/C27H34F2O/c1-2-3-4-19-5-6-25-18-24(12-11-23(25)17-19)22-9-7-20(8-10-22)21-13-15-26(16-14-21)30-27(28)29/h7-10,13-16,19,23-25,27H,2-6,11-12,17-18H2,1H3/t19?,23-,24-,25-/m1/s1
InChIKeyMXRLNAMFVZXXJU-KIZJSLQPSA-N
MW412.56 g/mol
LogP8.45
Rot. Bonds7

About (4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20809473) has the molecular formula C27H34F2O and a molecular weight of 412.56 g/mol. Its IUPAC name is (4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20809473
Molecular FormulaC27H34F2O
Molecular Weight412.56 g/mol
Exact Mass412.26
IUPAC Name(4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OC(F)F)cc4)cc3)CC[C@@H]2C1
InChIInChI=1S/C27H34F2O/c1-2-3-4-19-5-6-25-18-24(12-11-23(25)17-19)22-9-7-20(8-10-22)21-13-15-26(16-14-21)30-27(28)29/h7-10,13-16,19,23-25,27H,2-6,11-12,17-18H2,1H3/t19?,23-,24-,25-/m1/s1
InChIKeyMXRLNAMFVZXXJU-KIZJSLQPSA-N
XLogP8.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[4-(difluoromethoxy)phenyl]cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870011
2-butyl-6-[4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383120
2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384247
2-(difluoromethoxy)-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383380
(4aR,6R,8aR)-2-pentyl-6-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809423
2-[4-[4-(difluoromethoxy)-3-fluorophenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 70229872
2-hexyl-6-[4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383694
(2R,4aR,8aR)-2-[4-[4-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808973
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
CID 18658967
2-butoxy-6-[4-(difluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865676
(2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809496
2-[2-(4-butylcyclohexyl)ethyl]-6-(4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837065

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20809473) is (4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(OC(F)F)cc4)cc3)CC[C@@H]2C1.
What is the InChIKey of (4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is MXRLNAMFVZXXJU-KIZJSLQPSA-N. The full InChI is InChI=1S/C27H34F2O/c1-2-3-4-19-5-6-25-18-24(12-11-23(25)17-19)22-9-7-20(8-10-22)21-13-15-26(16-14-21)30-27(28)29/h7-10,13-16,19,23-25,27H,2-6,11-12,17-18H2,1H3/t19?,23-,24-,25-/m1/s1.
What are the key properties of (4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 412.56 g/mol, XLogP of 8.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20809473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).