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

C32H33NO4 — CID 163777446

IUPAC1-[[4-[4-[4-[(3R)-1-hydroxy-3-methyl-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC4(C(=O)O)CC4)cc3)cc2)c1C(O)C[C@H](C)Cc1ccccc1
InChIInChI=1S/C32H33NO4/c1-21(18-23-6-4-3-5-7-23)19-28(34)29-22(2)33-37-30(29)27-14-12-26(13-15-27)25-10-8-24(9-11-25)20-32(16-17-32)31(35)36/h3-15,21,28,34H,16-20H2,1-2H3,(H,35,36)/t21-,28?/m1/s1
InChIKeyMLROTQLYXACDAC-IHKRANBOSA-N
MW495.62 g/mol
LogP7.03
Rot. Bonds10

About 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

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 (PubChem CID 163777446) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[4-[4-[4-[(3R)-1-hydroxy-3-methyl-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid
PubChem CID163777446
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name1-[[4-[4-[4-[(3R)-1-hydroxy-3-methyl-4-phenylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC4(C(=O)O)CC4)cc3)cc2)c1C(O)C[C@H](C)Cc1ccccc1
InChIInChI=1S/C32H33NO4/c1-21(18-23-6-4-3-5-7-23)19-28(34)29-22(2)33-37-30(29)27-14-12-26(13-15-27)25-10-8-24(9-11-25)20-32(16-17-32)31(35)36/h3-15,21,28,34H,16-20H2,1-2H3,(H,35,36)/t21-,28?/m1/s1
InChIKeyMLROTQLYXACDAC-IHKRANBOSA-N
XLogP7.03
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-[4-(4-hydroxy-2-methyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66577383
1-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51351927
1-[4-[4-[3-methyl-4-(1-phenylpropan-2-ylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118517897
1-benzylcyclopropane-1-carboxylic acid
CID 562561
1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide
CID 66577409
1-[4-[4-[4-[2-hydroxy-2-(2-phenylethoxy)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66577321
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-[4-[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 77148267
1-[4-[4-[4-(2-benzylsulfanyl-2-hydroxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66577347
(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(4-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92605188
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
2-[4-[4-[4-(1-hydroxy-2-phenylmethoxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 77147436

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(-c2ccc(-c3ccc(CC4(C(=O)O)CC4)cc3)cc2)c1C(O)C[C@H](C)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is MLROTQLYXACDAC-IHKRANBOSA-N. The full InChI is InChI=1S/C32H33NO4/c1-21(18-23-6-4-3-5-7-23)19-28(34)29-22(2)33-37-30(29)27-14-12-26(13-15-27)25-10-8-24(9-11-25)20-32(16-17-32)31(35)36/h3-15,21,28,34H,16-20H2,1-2H3,(H,35,36)/t21-,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 495.62 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163777446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).