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

C33H33NO5 — CID 147176995

IUPAC2-[1-[4-[4-[4-[4-(1,3-benzodioxol-5-yl)-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)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C33H33NO5/c1-21(3-4-23-5-14-29-30(18-23)38-20-37-29)17-28-22(2)34-39-32(28)26-8-6-24(7-9-26)25-10-12-27(13-11-25)33(15-16-33)19-31(35)36/h5-14,18,21H,3-4,15-17,19-20H2,1-2H3,(H,35,36)
InChIKeyBYVLKXAZNPBGGL-UHFFFAOYSA-N
MW523.63 g/mol
LogP7.36
Rot. Bonds10

About 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

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 (PubChem CID 147176995) has the molecular formula C33H33NO5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[1-[4-[4-[4-[4-(1,3-benzodioxol-5-yl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
PubChem CID147176995
Molecular FormulaC33H33NO5
Molecular Weight523.63 g/mol
Exact Mass523.24
IUPAC Name2-[1-[4-[4-[4-[4-(1,3-benzodioxol-5-yl)-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)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C33H33NO5/c1-21(3-4-23-5-14-29-30(18-23)38-20-37-29)17-28-22(2)34-39-32(28)26-8-6-24(7-9-26)25-10-12-27(13-11-25)33(15-16-33)19-31(35)36/h5-14,18,21H,3-4,15-17,19-20H2,1-2H3,(H,35,36)
InChIKeyBYVLKXAZNPBGGL-UHFFFAOYSA-N
XLogP7.36
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[4-[4-[4-[4-(4-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
CID 157081796
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-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid
CID 82302087
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
5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2S)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
CID 92767319
5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
CID 92767320
1-[4-[4-[4-[4-(3-fluorophenyl)-2-methylbutyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 162248494
ethyl 2-[1-[4-[4-[3-methyl-4-(4-phenylbut-2-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
CID 66578299
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
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-(2-benzylsulfanyl-2-hydroxyethyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66577347
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(-c2ccc(-c3ccc(C4(CC(=O)O)CC4)cc3)cc2)c1CC(C)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is BYVLKXAZNPBGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO5/c1-21(3-4-23-5-14-29-30(18-23)38-20-37-29)17-28-22(2)34-39-32(28)26-8-6-24(7-9-26)25-10-12-27(13-11-25)33(15-16-33)19-31(35)36/h5-14,18,21H,3-4,15-17,19-20H2,1-2H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 523.63 g/mol, XLogP of 7.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147176995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).