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

C23H21NO4 — CID 141296072

IUPAC1-[4-[4-[3-methyl-4-(oxiran-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CC1CO1
InChIInChI=1S/C23H21NO4/c1-14-20(12-19-13-27-19)21(28-24-14)17-4-2-15(3-5-17)16-6-8-18(9-7-16)23(10-11-23)22(25)26/h2-9,19H,10-13H2,1H3,(H,25,26)
InChIKeySODMYYZIWKVPJU-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.37
Rot. Bonds6

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

1-[4-[4-[3-methyl-4-(oxiran-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 141296072) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-(oxiran-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-methyl-4-(oxiran-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID141296072
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name1-[4-[4-[3-methyl-4-(oxiran-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CC1CO1
InChIInChI=1S/C23H21NO4/c1-14-20(12-19-13-27-19)21(28-24-14)17-4-2-15(3-5-17)16-6-8-18(9-7-16)23(10-11-23)22(25)26/h2-9,19H,10-13H2,1H3,(H,25,26)
InChIKeySODMYYZIWKVPJU-UHFFFAOYSA-N
XLogP4.37
TPSA75.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[4-[(cyclopropylmethylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66578438
1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 158372225
1-[4-[4-[3-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66578104
1-[4-[4-[4-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 52915184
1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66582078
1-[4-[4-[4-[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66582076
1-[4-[4-[3-methyl-4-(2-phenylpropoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51352396
1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51348023
1-[4-[4-[4-[(2-hydroxy-2-phenylpropoxy)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51352437
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-[3-methyl-4-(1-phenylpropan-2-ylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118517897
1-[4-[4-[4-(2-benzylsulfanyl-2-hydroxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66577347

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-(oxiran-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-methyl-4-(oxiran-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 141296072) is 1-[4-[4-[3-methyl-4-(oxiran-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-methyl-4-(oxiran-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-methyl-4-(oxiran-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CC1CO1.
What is the InChIKey of 1-[4-[4-[3-methyl-4-(oxiran-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is SODMYYZIWKVPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-14-20(12-19-13-27-19)21(28-24-14)17-4-2-15(3-5-17)16-6-8-18(9-7-16)23(10-11-23)22(25)26/h2-9,19H,10-13H2,1H3,(H,25,26).
What are the key properties of 1-[4-[4-[3-methyl-4-(oxiran-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-methyl-4-(oxiran-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 375.42 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-methyl-4-(oxiran-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 141296072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).