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

C30H25F9O2 — CID 89312582

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

7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6,8-difluoro-3,4-dihydro-2H-chromene (PubChem CID 89312582) has the molecular formula C30H25F9O2 and a molecular weight of 588.51 g/mol. Its IUPAC name is 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6,8-difluoro-3,4-dihydro-2H-chromene.

Molecular Properties

• Compound Name: 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6,8-difluoro-3,4-dihydro-2H-chromene
• PubChem CID: 89312582
• Molecular Formula: C30H25F9O2
• Molecular Weight: 588.51 g/mol
• Exact Mass: 588.17
• IUPAC Name: 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6,8-difluoro-3,4-dihydro-2H-chromene
• SMILES: CCC1CCC(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/C30H25F9O2/c1-2-14-3-5-15(6-4-14)18-7-17-10-20(31)25(28(37)29(17)40-13-18)16-8-21(32)26(22(33)9-16)30(38,39)41-19-11-23(34)27(36)24(35)12-19/h8-12,14-15,18H,2-7,13H2,1H3
• InChIKey: OANSJZFGEUPVTM-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	9.22
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]-3-(4-ethylcyclohexyl)-6,8-difluoro-3,4-dihydro-2H-chromene?

The IUPAC name of 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6,8-difluoro-3,4-dihydro-2H-chromene (CID 89312582) is 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6,8-difluoro-3,4-dihydro-2H-chromene.

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

The canonical SMILES for 7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6,8-difluoro-3,4-dihydro-2H-chromene is CCC1CCC(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]-3-(4-ethylcyclohexyl)-6,8-difluoro-3,4-dihydro-2H-chromene?

The InChIKey is OANSJZFGEUPVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F9O2/c1-2-14-3-5-15(6-4-14)18-7-17-10-20(31)25(28(37)29(17)40-13-18)16-8-21(32)26(22(33)9-16)30(38,39)41-19-11-23(34)27(36)24(35)12-19/h8-12,14-15,18H,2-7,13H2,1H3.

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

7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-(4-ethylcyclohexyl)-6,8-difluoro-3,4-dihydro-2H-chromene has a molecular weight of 588.51 g/mol, XLogP of 9.22, 6 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]-3-(4-ethylcyclohexyl)-6,8-difluoro-3,4-dihydro-2H-chromene is sourced from PubChem (CID 89312582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).