methyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate

C23H17F2NO4 — CID 146475582

IUPACmethyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(-c3cccc(-c4ccccc4)c3C)oc2cc1OC(F)F
InChIInChI=1S/C23H17F2NO4/c1-13-15(14-7-4-3-5-8-14)9-6-10-16(13)21-26-18-11-17(22(27)28-2)19(30-23(24)25)12-20(18)29-21/h3-12,23H,1-2H3
InChIKeyBWROKFIRFDVMSL-UHFFFAOYSA-N
MW409.39 g/mol
LogP5.86
Rot. Bonds5

About methyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate

methyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 146475582) has the molecular formula C23H17F2NO4 and a molecular weight of 409.39 g/mol. Its IUPAC name is methyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate
PubChem CID146475582
Molecular FormulaC23H17F2NO4
Molecular Weight409.39 g/mol
Exact Mass409.11
IUPAC Namemethyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(-c3cccc(-c4ccccc4)c3C)oc2cc1OC(F)F
InChIInChI=1S/C23H17F2NO4/c1-13-15(14-7-4-3-5-8-14)9-6-10-16(13)21-26-18-11-17(22(27)28-2)19(30-23(24)25)12-20(18)29-21/h3-12,23H,1-2H3
InChIKeyBWROKFIRFDVMSL-UHFFFAOYSA-N
XLogP5.86
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.39
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate
CID 145315322
(2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 156900154
(2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038137
methyl 1-[[6-(difluoromethoxy)-2-[3-[3-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 164717084
(2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038129
[1-[[6-(difluoromethoxy)-2-[2-methyl-3-(2-methylphenyl)phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanol
CID 175706980
1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 150780569
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 157021435
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[(3-methoxyazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038318
6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 146047972
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 156788247
methyl (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[4-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 175360652

Frequently Asked Questions

What is the IUPAC name of methyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate (CID 146475582) is methyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate is COC(=O)c1cc2nc(-c3cccc(-c4ccccc4)c3C)oc2cc1OC(F)F.
What is the InChIKey of methyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is BWROKFIRFDVMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO4/c1-13-15(14-7-4-3-5-8-14)9-6-10-16(13)21-26-18-11-17(22(27)28-2)19(30-23(24)25)12-20(18)29-21/h3-12,23H,1-2H3.
What are the key properties of methyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate?
methyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 146475582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).