1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene

C30H19ClF8O — CID 76660571

About 1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene

1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene (PubChem CID 76660571) has the molecular formula C30H19ClF8O and a molecular weight of 582.92 g/mol. Its IUPAC name is 1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene.

Molecular Properties

• Compound Name: 1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene
• PubChem CID: 76660571
• Molecular Formula: C30H19ClF8O
• Molecular Weight: 582.92 g/mol
• Exact Mass: 582.10
• IUPAC Name: 1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene
• SMILES: CCCc1ccc(-c2cc(F)c(-c3cc(F)c(C=CC(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(Cl)c2)cc1
• InChI: InChI=1S/C30H19ClF8O/c1-2-3-16-4-6-17(7-5-16)18-10-22(31)28(25(34)11-18)19-12-23(32)21(24(33)13-19)8-9-30(38,39)40-20-14-26(35)29(37)27(36)15-20/h4-15H,2-3H2,1H3
• InChIKey: MPHYVUBLOSATMW-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.92
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene?

The IUPAC name of 1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene (CID 76660571) is 1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene.

What is the SMILES notation for 1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene?

The canonical SMILES for 1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene is CCCc1ccc(-c2cc(F)c(-c3cc(F)c(C=CC(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(Cl)c2)cc1.

What is the InChIKey of 1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene?

The InChIKey is MPHYVUBLOSATMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClF8O/c1-2-3-16-4-6-17(7-5-16)18-10-22(31)28(25(34)11-18)19-12-23(32)21(24(33)13-19)8-9-30(38,39)40-20-14-26(35)29(37)27(36)15-20/h4-15H,2-3H2,1H3.

What are the key properties of 1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene?

1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene has a molecular weight of 582.92 g/mol, XLogP of 10.15, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene is sourced from PubChem (CID 76660571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).