2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid

C32H32ClNO3 — CID 157081796

IUPAC2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(CC(=O)O)CC4)cc3)cc2)c1CC(C)CCc1ccc(Cl)cc1
InChIInChI=1S/C32H32ClNO3/c1-21(3-4-23-5-15-28(33)16-6-23)19-29-22(2)34-37-31(29)26-9-7-24(8-10-26)25-11-13-27(14-12-25)32(17-18-32)20-30(35)36/h5-16,21H,3-4,17-20H2,1-2H3,(H,35,36)
InChIKeyADQBCOVDVRXQLK-UHFFFAOYSA-N
MW514.07 g/mol
LogP8.29
Rot. Bonds10

About 2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid

2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid (PubChem CID 157081796) has the molecular formula C32H32ClNO3 and a molecular weight of 514.07 g/mol. Its IUPAC name is 2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
PubChem CID157081796
Molecular FormulaC32H32ClNO3
Molecular Weight514.07 g/mol
Exact Mass513.21
IUPAC Name2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(CC(=O)O)CC4)cc3)cc2)c1CC(C)CCc1ccc(Cl)cc1
InChIInChI=1S/C32H32ClNO3/c1-21(3-4-23-5-15-28(33)16-6-23)19-29-22(2)34-37-31(29)26-9-7-24(8-10-26)25-11-13-27(14-12-25)32(17-18-32)20-30(35)36/h5-16,21H,3-4,17-20H2,1-2H3,(H,35,36)
InChIKeyADQBCOVDVRXQLK-UHFFFAOYSA-N
XLogP8.29
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid with MolForge

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Related Compounds

2-[1-[4-[4-[4-[4-(1,3-benzodioxol-5-yl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
CID 147176995
1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one
CID 159600033
2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
CID 66578381
ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate
CID 149335806
ethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
CID 66578633
ethyl 2-[1-[4-[4-[4-[(E)-5-(3,4-dichlorophenyl)-5-hydroxypent-4-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
CID 66578511
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
ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
CID 66578299
ethyl 2-[1-[4-[4-[4-(5-hydroxypentan-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
CID 66578760
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-[4-(2-chloro-6-fluorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51352007
2-[1-[4-[4-[4-[2-(1-benzothiophen-2-yl)ethylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
CID 66578197

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid (CID 157081796) is 2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(C4(CC(=O)O)CC4)cc3)cc2)c1CC(C)CCc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?
The InChIKey is ADQBCOVDVRXQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClNO3/c1-21(3-4-23-5-15-28(33)16-6-23)19-29-22(2)34-37-31(29)26-9-7-24(8-10-26)25-11-13-27(14-12-25)32(17-18-32)20-30(35)36/h5-16,21H,3-4,17-20H2,1-2H3,(H,35,36).
What are the key properties of 2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?
2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid has a molecular weight of 514.07 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 157081796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).