5-chloro-2-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[(4-methylphenyl)methoxy]phenol

C29H27ClF4N2O2 — CID 155429883

About 5-chloro-2-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[(4-methylphenyl)methoxy]phenol

5-chloro-2-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[(4-methylphenyl)methoxy]phenol (PubChem CID 155429883) has the molecular formula C29H27ClF4N2O2 and a molecular weight of 546.99 g/mol. Its IUPAC name is 5-chloro-2-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[(4-methylphenyl)methoxy]phenol.

Molecular Properties

• Compound Name: 5-chloro-2-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[(4-methylphenyl)methoxy]phenol
• PubChem CID: 155429883
• Molecular Formula: C29H27ClF4N2O2
• Molecular Weight: 546.99 g/mol
• Exact Mass: 546.17
• IUPAC Name: 5-chloro-2-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[(4-methylphenyl)methoxy]phenol
• SMILES: Cc1ccc(COc2cc(Cl)c(-c3cc(C(C)(F)F)nn3C)c(O)c2-c2ccc(C)c(C(C)(F)F)c2)cc1
• InChI: InChI=1S/C29H27ClF4N2O2/c1-16-6-9-18(10-7-16)15-38-23-13-21(30)26(22-14-24(29(4,33)34)35-36(22)5)27(37)25(23)19-11-8-17(2)20(12-19)28(3,31)32/h6-14,37H,15H2,1-5H3
• InChIKey: SMYBVJOYOBXTPX-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 47.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.99
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[(4-methylphenyl)methoxy]phenol?

The IUPAC name of 5-chloro-2-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[(4-methylphenyl)methoxy]phenol (CID 155429883) is 5-chloro-2-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[(4-methylphenyl)methoxy]phenol.

What is the SMILES notation for 5-chloro-2-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[(4-methylphenyl)methoxy]phenol?

The canonical SMILES for 5-chloro-2-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[(4-methylphenyl)methoxy]phenol is Cc1ccc(COc2cc(Cl)c(-c3cc(C(C)(F)F)nn3C)c(O)c2-c2ccc(C)c(C(C)(F)F)c2)cc1.

What is the InChIKey of 5-chloro-2-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[(4-methylphenyl)methoxy]phenol?

The InChIKey is SMYBVJOYOBXTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF4N2O2/c1-16-6-9-18(10-7-16)15-38-23-13-21(30)26(22-14-24(29(4,33)34)35-36(22)5)27(37)25(23)19-11-8-17(2)20(12-19)28(3,31)32/h6-14,37H,15H2,1-5H3.

What are the key properties of 5-chloro-2-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[(4-methylphenyl)methoxy]phenol?

5-chloro-2-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[(4-methylphenyl)methoxy]phenol has a molecular weight of 546.99 g/mol, XLogP of 8.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[3-(1,1-difluoroethyl)-4-methylphenyl]-6-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[(4-methylphenyl)methoxy]phenol is sourced from PubChem (CID 155429883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).