7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene

C31H27F9O2 — CID 89292591

About 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene

7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene (PubChem CID 89292591) has the molecular formula C31H27F9O2 and a molecular weight of 602.54 g/mol. Its IUPAC name is 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene.

Molecular Properties

• Compound Name: 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene
• PubChem CID: 89292591
• Molecular Formula: C31H27F9O2
• Molecular Weight: 602.54 g/mol
• Exact Mass: 602.19
• IUPAC Name: 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene
• SMILES: CCCC1CCC(C2COc3c(cc(F)c(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c3F)C2)CC1
• InChI: InChI=1S/C31H27F9O2/c1-2-3-15-4-6-16(7-5-15)19-8-18-11-21(32)26(29(38)30(18)41-14-19)17-9-22(33)27(23(34)10-17)31(39,40)42-20-12-24(35)28(37)25(36)13-20/h9-13,15-16,19H,2-8,14H2,1H3
• InChIKey: OHDLWUUTEGLSGY-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.54
LogP ≤ 5	9.61
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 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene?

The IUPAC name of 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene (CID 89292591) is 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene.

What is the SMILES notation for 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene?

The canonical SMILES for 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene is CCCC1CCC(C2COc3c(cc(F)c(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c3F)C2)CC1.

What is the InChIKey of 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene?

The InChIKey is OHDLWUUTEGLSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F9O2/c1-2-3-15-4-6-16(7-5-15)19-8-18-11-21(32)26(29(38)30(18)41-14-19)17-9-22(33)27(23(34)10-17)31(39,40)42-20-12-24(35)28(37)25(36)13-20/h9-13,15-16,19H,2-8,14H2,1H3.

What are the key properties of 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene?

7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene has a molecular weight of 602.54 g/mol, XLogP of 9.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 89292591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).