(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C35H41F3O — CID 20808914

About (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20808914) has the molecular formula C35H41F3O and a molecular weight of 534.71 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 20808914
• Molecular Formula: C35H41F3O
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.31
• IUPAC Name: (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCCC1CC[C@@H]2C[C@H](c3cc(F)c(-c4ccc(OCc5ccccc5)c(F)c4)c(F)c3)CC[C@@H]2C1
• InChI: InChI=1S/C35H41F3O/c1-2-3-4-6-9-24-12-13-27-19-28(15-14-26(27)18-24)30-21-32(37)35(33(38)22-30)29-16-17-34(31(36)20-29)39-23-25-10-7-5-8-11-25/h5,7-8,10-11,16-17,20-22,24,26-28H,2-4,6,9,12-15,18-19,23H2,1H3/t24?,26-,27-,28-/m1/s1
• InChIKey: CRAVERBCKLJXKL-UYIWATPZSA-N
• XLogP: 10.62
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20808914) is (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCC1CC[C@@H]2C[C@H](c3cc(F)c(-c4ccc(OCc5ccccc5)c(F)c4)c(F)c3)CC[C@@H]2C1.

What is the InChIKey of (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is CRAVERBCKLJXKL-UYIWATPZSA-N. The full InChI is InChI=1S/C35H41F3O/c1-2-3-4-6-9-24-12-13-27-19-28(15-14-26(27)18-24)30-21-32(37)35(33(38)22-30)29-16-17-34(31(36)20-29)39-23-25-10-7-5-8-11-25/h5,7-8,10-11,16-17,20-22,24,26-28H,2-4,6,9,12-15,18-19,23H2,1H3/t24?,26-,27-,28-/m1/s1.

What are the key properties of (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

(2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 534.71 g/mol, XLogP of 10.62, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-2-[3,5-difluoro-4-(3-fluoro-4-phenylmethoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20808914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).