(2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol

C25H27F2NO4 — CID 2508986

IUPAC(2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol
SMILESCOc1cc(CN(C)C[C@@H](O)COc2ccc(-c3ccccc3)cc2)ccc1OC(F)F
InChIInChI=1S/C25H27F2NO4/c1-28(15-18-8-13-23(32-25(26)27)24(14-18)30-2)16-21(29)17-31-22-11-9-20(10-12-22)19-6-4-3-5-7-19/h3-14,21,25,29H,15-17H2,1-2H3/t21-/m1/s1
InChIKeyJTAHTENRNIKJAW-OAQYLSRUSA-N
MW443.49 g/mol
LogP4.84
Rot. Bonds11

About (2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol

(2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 2508986) has the molecular formula C25H27F2NO4 and a molecular weight of 443.49 g/mol. Its IUPAC name is (2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol
PubChem CID2508986
Molecular FormulaC25H27F2NO4
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name(2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol
SMILESCOc1cc(CN(C)C[C@@H](O)COc2ccc(-c3ccccc3)cc2)ccc1OC(F)F
InChIInChI=1S/C25H27F2NO4/c1-28(15-18-8-13-23(32-25(26)27)24(14-18)30-2)16-21(29)17-31-22-11-9-20(10-12-22)19-6-4-3-5-7-19/h3-14,21,25,29H,15-17H2,1-2H3/t21-/m1/s1
InChIKeyJTAHTENRNIKJAW-OAQYLSRUSA-N
XLogP4.84
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 55346663
(1R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119815
(1S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119817
1-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778130
1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 110878823
1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-phenoxypropan-2-ol
CID 132777879
1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778982
methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 46664178
(2R)-1-[benzyl(methyl)amino]-3-[5-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42511734
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
(2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
CID 26009134
1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
CID 17479987

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol (CID 2508986) is (2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol is COc1cc(CN(C)C[C@@H](O)COc2ccc(-c3ccccc3)cc2)ccc1OC(F)F.
What is the InChIKey of (2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is JTAHTENRNIKJAW-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27F2NO4/c1-28(15-18-8-13-23(32-25(26)27)24(14-18)30-2)16-21(29)17-31-22-11-9-20(10-12-22)19-6-4-3-5-7-19/h3-14,21,25,29H,15-17H2,1-2H3/t21-/m1/s1.
What are the key properties of (2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol?
(2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 443.49 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 2508986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).