2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H27NO5 — CID 77147436

IUPAC2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4CC4C(=O)O)cc3)cc2)c1C(O)COCc1ccccc1
InChIInChI=1S/C29H27NO5/c1-18-27(26(31)17-34-16-19-5-3-2-4-6-19)28(35-30-18)23-13-9-21(10-14-23)20-7-11-22(12-8-20)24-15-25(24)29(32)33/h2-14,24-26,31H,15-17H2,1H3,(H,32,33)
InChIKeyJDZVBYFDSWWMJF-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.76
Rot. Bonds9

About 2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 77147436) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID77147436
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Name2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4CC4C(=O)O)cc3)cc2)c1C(O)COCc1ccccc1
InChIInChI=1S/C29H27NO5/c1-18-27(26(31)17-34-16-19-5-3-2-4-6-19)28(35-30-18)23-13-9-21(10-14-23)20-7-11-22(12-8-20)24-15-25(24)29(32)33/h2-14,24-26,31H,15-17H2,1H3,(H,32,33)
InChIKeyJDZVBYFDSWWMJF-UHFFFAOYSA-N
XLogP5.76
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[3-methyl-5-(4-phenylphenyl)-1,2-oxazol-4-yl]-2-[[3-(trifluoromethyl)phenyl]methoxy]ethanol
CID 141296071
trans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578506
2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]cyclopropane-1-carboxylic acid
CID 66577681
cis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578565
ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578490
ethyl 1-[4-[4-[4-[1-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 67093187
1-[[4-[4-[4-[(3R)-1-hydroxy-3-methyl-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 163777446
1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide
CID 66577409
[(1S)-1-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]-1,2-oxazol-4-yl]-2-phenylmethoxyethyl] N-(sulfonylmethyl)carbamate
CID 87057778
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
1-[4-[4-[4-[(1S)-2-benzylsulfinyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carbaldehyde
CID 89182571
1-[4-[4-[3-methyl-4-(2-phenylpropoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51352396

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 77147436) is 2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4CC4C(=O)O)cc3)cc2)c1C(O)COCc1ccccc1.
What is the InChIKey of 2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is JDZVBYFDSWWMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5/c1-18-27(26(31)17-34-16-19-5-3-2-4-6-19)28(35-30-18)23-13-9-21(10-14-23)20-7-11-22(12-8-20)24-15-25(24)29(32)33/h2-14,24-26,31H,15-17H2,1H3,(H,32,33).
What are the key properties of 2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 469.54 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 77147436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).