3-[2-[3-(difluoromethoxy)phenyl]-5-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol

C28H28F5NO3 — CID 71085097

About 3-[2-[3-(difluoromethoxy)phenyl]-5-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol

3-[2-[3-(difluoromethoxy)phenyl]-5-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 71085097) has the molecular formula C28H28F5NO3 and a molecular weight of 521.53 g/mol. Its IUPAC name is 3-[2-[3-(difluoromethoxy)phenyl]-5-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[2-[3-(difluoromethoxy)phenyl]-5-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 71085097
• Molecular Formula: C28H28F5NO3
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.20
• IUPAC Name: 3-[2-[3-(difluoromethoxy)phenyl]-5-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
• SMILES: CC(C)Oc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)F)c2)N3CC(O)C(F)(F)F)c1
• InChI: InChI=1S/C28H28F5NO3/c1-17(2)36-20-8-3-6-18(14-20)22-10-5-11-25-23(22)12-13-24(34(25)16-26(35)28(31,32)33)19-7-4-9-21(15-19)37-27(29)30/h3-11,14-15,17,24,26-27,35H,12-13,16H2,1-2H3
• InChIKey: NSFLCSKVPOJDHQ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(difluoromethoxy)phenyl]-5-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[2-[3-(difluoromethoxy)phenyl]-5-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 71085097) is 3-[2-[3-(difluoromethoxy)phenyl]-5-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[2-[3-(difluoromethoxy)phenyl]-5-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[2-[3-(difluoromethoxy)phenyl]-5-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol is CC(C)Oc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)F)c2)N3CC(O)C(F)(F)F)c1.

What is the InChIKey of 3-[2-[3-(difluoromethoxy)phenyl]-5-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is NSFLCSKVPOJDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5NO3/c1-17(2)36-20-8-3-6-18(14-20)22-10-5-11-25-23(22)12-13-24(34(25)16-26(35)28(31,32)33)19-7-4-9-21(15-19)37-27(29)30/h3-11,14-15,17,24,26-27,35H,12-13,16H2,1-2H3.

What are the key properties of 3-[2-[3-(difluoromethoxy)phenyl]-5-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol?

3-[2-[3-(difluoromethoxy)phenyl]-5-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 521.53 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(difluoromethoxy)phenyl]-5-(3-propan-2-yloxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 71085097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).