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

C32H41F2NO — CID 20809299

IUPAC2-[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
SMILESCCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4cc(F)c(C5=NC(C)(C)CO5)c(F)c4)cc3)CC[C@@H]2C1
InChIInChI=1S/C32H41F2NO/c1-4-5-6-7-21-8-9-26-17-25(15-14-24(26)16-21)22-10-12-23(13-11-22)27-18-28(33)30(29(34)19-27)31-35-32(2,3)20-36-31/h10-13,18-19,21,24-26H,4-9,14-17,20H2,1-3H3/t21?,24-,25-,26-/m1/s1
InChIKeyHOFNWOJNRRCUPQ-ZSZFIPSZSA-N
MW493.68 g/mol
LogP9.07
Rot. Bonds7

About 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

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 (PubChem CID 20809299) has the molecular formula C32H41F2NO and a molecular weight of 493.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID20809299
Molecular FormulaC32H41F2NO
Molecular Weight493.68 g/mol
Exact Mass493.32
IUPAC Name2-[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
SMILESCCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4cc(F)c(C5=NC(C)(C)CO5)c(F)c4)cc3)CC[C@@H]2C1
InChIInChI=1S/C32H41F2NO/c1-4-5-6-7-21-8-9-26-17-25(15-14-24(26)16-21)22-10-12-23(13-11-22)27-18-28(33)30(29(34)19-27)31-35-32(2,3)20-36-31/h10-13,18-19,21,24-26H,4-9,14-17,20H2,1-3H3/t21?,24-,25-,26-/m1/s1
InChIKeyHOFNWOJNRRCUPQ-ZSZFIPSZSA-N
XLogP9.07
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.68
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC1CC[C@@H]2C[C@H](c3ccc(-c4cc(F)c(C5=NC(C)(C)CO5)c(F)c4)cc3)CC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is HOFNWOJNRRCUPQ-ZSZFIPSZSA-N. The full InChI is InChI=1S/C32H41F2NO/c1-4-5-6-7-21-8-9-26-17-25(15-14-24(26)16-21)22-10-12-23(13-11-22)27-18-28(33)30(29(34)19-27)31-35-32(2,3)20-36-31/h10-13,18-19,21,24-26H,4-9,14-17,20H2,1-3H3/t21?,24-,25-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 493.68 g/mol, XLogP of 9.07, 7 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-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 is sourced from PubChem (CID 20809299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).