(3R)-7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6-fluoro-3,4-dihydro-2H-chromene

C30H26F8O2 — CID 88997697

About (3R)-7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6-fluoro-3,4-dihydro-2H-chromene

(3R)-7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6-fluoro-3,4-dihydro-2H-chromene (PubChem CID 88997697) has the molecular formula C30H26F8O2 and a molecular weight of 570.52 g/mol. Its IUPAC name is (3R)-7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6-fluoro-3,4-dihydro-2H-chromene.

Molecular Properties

• Compound Name: (3R)-7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6-fluoro-3,4-dihydro-2H-chromene
• PubChem CID: 88997697
• Molecular Formula: C30H26F8O2
• Molecular Weight: 570.52 g/mol
• Exact Mass: 570.18
• IUPAC Name: (3R)-7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6-fluoro-3,4-dihydro-2H-chromene
• SMILES: CCC1CCC([C@@H]2COc3cc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)cc3C2)CC1
• InChI: InChI=1S/C30H26F8O2/c1-2-15-3-5-16(6-4-15)19-7-18-10-22(31)21(13-27(18)39-14-19)17-8-23(32)28(24(33)9-17)30(37,38)40-20-11-25(34)29(36)26(35)12-20/h8-13,15-16,19H,2-7,14H2,1H3/t15?,16?,19-/m0/s1
• InChIKey: CLDXGVKDHYAMDE-RJYAGPCLSA-N
• XLogP: 9.08
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6-fluoro-3,4-dihydro-2H-chromene?

The IUPAC name of (3R)-7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6-fluoro-3,4-dihydro-2H-chromene (CID 88997697) is (3R)-7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6-fluoro-3,4-dihydro-2H-chromene.

What is the SMILES notation for (3R)-7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6-fluoro-3,4-dihydro-2H-chromene?

The canonical SMILES for (3R)-7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6-fluoro-3,4-dihydro-2H-chromene is CCC1CCC([C@@H]2COc3cc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)cc3C2)CC1.

What is the InChIKey of (3R)-7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6-fluoro-3,4-dihydro-2H-chromene?

The InChIKey is CLDXGVKDHYAMDE-RJYAGPCLSA-N. The full InChI is InChI=1S/C30H26F8O2/c1-2-15-3-5-16(6-4-15)19-7-18-10-22(31)21(13-27(18)39-14-19)17-8-23(32)28(24(33)9-17)30(37,38)40-20-11-25(34)29(36)26(35)12-20/h8-13,15-16,19H,2-7,14H2,1H3/t15?,16?,19-/m0/s1.

What are the key properties of (3R)-7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6-fluoro-3,4-dihydro-2H-chromene?

(3R)-7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6-fluoro-3,4-dihydro-2H-chromene has a molecular weight of 570.52 g/mol, XLogP of 9.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6-fluoro-3,4-dihydro-2H-chromene is sourced from PubChem (CID 88997697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).