2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole

C31H41NO — CID 20809438

IUPAC2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(C5=NC(C)(C)CO5)cc4)cc3)CC[C@@H]2C1
InChIInChI=1S/C31H41NO/c1-4-5-6-22-7-8-29-20-28(18-17-27(29)19-22)25-11-9-23(10-12-25)24-13-15-26(16-14-24)30-32-31(2,3)21-33-30/h9-16,22,27-29H,4-8,17-21H2,1-3H3/t22?,27-,28-,29-/m1/s1
InChIKeyFVRRPMWOEXVPCW-HWKPFLBXSA-N
MW443.68 g/mol
LogP8.40
Rot. Bonds6

About 2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole

2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 20809438) has the molecular formula C31H41NO and a molecular weight of 443.68 g/mol. Its IUPAC name is 2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID20809438
Molecular FormulaC31H41NO
Molecular Weight443.68 g/mol
Exact Mass443.32
IUPAC Name2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(C5=NC(C)(C)CO5)cc4)cc3)CC[C@@H]2C1
InChIInChI=1S/C31H41NO/c1-4-5-6-22-7-8-29-20-28(18-17-27(29)19-22)25-11-9-23(10-12-25)24-13-15-26(16-14-24)30-32-31(2,3)21-33-30/h9-16,22,27-29H,4-8,17-21H2,1-3H3/t22?,27-,28-,29-/m1/s1
InChIKeyFVRRPMWOEXVPCW-HWKPFLBXSA-N
XLogP8.40
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole with MolForge

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Related Compounds

2-[4-[4-[(2R,4aR,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 20809299
2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 22384798
2-[4-[4-[(2R,4aR,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorophenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 20808879
2-[4-[2,6-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]-2-fluorophenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 22383809
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-[4-[2,6-difluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]-2,6-difluorophenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 22384328
2-[4-(4-ethylphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384051
(2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809496
(4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809518
(4aR,6R,8aR)-2-butyl-6-[4-[4-(difluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809473
2-hexyl-6-[4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383694

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 20809438) is 2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is CCCCC1CC[C@@H]2C[C@H](c3ccc(-c4ccc(C5=NC(C)(C)CO5)cc4)cc3)CC[C@@H]2C1.
What is the InChIKey of 2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is FVRRPMWOEXVPCW-HWKPFLBXSA-N. The full InChI is InChI=1S/C31H41NO/c1-4-5-6-22-7-8-29-20-28(18-17-27(29)19-22)25-11-9-23(10-12-25)24-13-15-26(16-14-24)30-32-31(2,3)21-33-30/h9-16,22,27-29H,4-8,17-21H2,1-3H3/t22?,27-,28-,29-/m1/s1.
What are the key properties of 2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 443.68 g/mol, XLogP of 8.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2R,4aR,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 20809438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).