[1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol

C29H30F2N2O3 — CID 175706980

IUPAC[1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol
SMILESCc1ccccc1-c1cccc(-c2nc3cc(CN4CCC(C)(CO)C4)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C29H30F2N2O3/c1-18-7-4-5-8-21(18)22-9-6-10-23(19(22)2)27-32-24-13-20(15-33-12-11-29(3,16-33)17-34)25(36-28(30)31)14-26(24)35-27/h4-10,13-14,28,34H,11-12,15-17H2,1-3H3
InChIKeyXGRNCJYBZLVNKB-UHFFFAOYSA-N
MW492.57 g/mol
LogP6.58
Rot. Bonds7

About [1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol

[1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol (PubChem CID 175706980) has the molecular formula C29H30F2N2O3 and a molecular weight of 492.57 g/mol. Its IUPAC name is [1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol
PubChem CID175706980
Molecular FormulaC29H30F2N2O3
Molecular Weight492.57 g/mol
Exact Mass492.22
IUPAC Name[1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol
SMILESCc1ccccc1-c1cccc(-c2nc3cc(CN4CCC(C)(CO)C4)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C29H30F2N2O3/c1-18-7-4-5-8-21(18)22-9-6-10-23(19(22)2)27-32-24-13-20(15-33-12-11-29(3,16-33)17-34)25(36-28(30)31)14-26(24)35-27/h4-10,13-14,28,34H,11-12,15-17H2,1-3H3
InChIKeyXGRNCJYBZLVNKB-UHFFFAOYSA-N
XLogP6.58
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol?
The IUPAC name of [1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol (CID 175706980) is [1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol is Cc1ccccc1-c1cccc(-c2nc3cc(CN4CCC(C)(CO)C4)c(OC(F)F)cc3o2)c1C.
What is the InChIKey of [1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol?
The InChIKey is XGRNCJYBZLVNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O3/c1-18-7-4-5-8-21(18)22-9-6-10-23(19(22)2)27-32-24-13-20(15-33-12-11-29(3,16-33)17-34)25(36-28(30)31)14-26(24)35-27/h4-10,13-14,28,34H,11-12,15-17H2,1-3H3.
What are the key properties of [1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol?
[1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol has a molecular weight of 492.57 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 175706980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).