4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid

C32H31ClN2O4 — CID 157417870

IUPAC4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid
SMILESCc1cccc(Cl)c1-c1noc(C2CC2)c1COC1CCN(c2ccc(-c3ccc(C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C32H31ClN2O4/c1-20-3-2-4-28(33)29(20)30-27(31(39-34-30)23-7-8-23)19-38-26-15-17-35(18-16-26)25-13-11-22(12-14-25)21-5-9-24(10-6-21)32(36)37/h2-6,9-14,23,26H,7-8,15-19H2,1H3,(H,36,37)
InChIKeyZHONCUXZNIYYAP-UHFFFAOYSA-N
MW543.06 g/mol
LogP7.73
Rot. Bonds8

About 4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid

4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid (PubChem CID 157417870) has the molecular formula C32H31ClN2O4 and a molecular weight of 543.06 g/mol. Its IUPAC name is 4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid
PubChem CID157417870
Molecular FormulaC32H31ClN2O4
Molecular Weight543.06 g/mol
Exact Mass542.20
IUPAC Name4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid
SMILESCc1cccc(Cl)c1-c1noc(C2CC2)c1COC1CCN(c2ccc(-c3ccc(C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C32H31ClN2O4/c1-20-3-2-4-28(33)29(20)30-27(31(39-34-30)23-7-8-23)19-38-26-15-17-35(18-16-26)25-13-11-22(12-14-25)21-5-9-24(10-6-21)32(36)37/h2-6,9-14,23,26H,7-8,15-19H2,1H3,(H,36,37)
InChIKeyZHONCUXZNIYYAP-UHFFFAOYSA-N
XLogP7.73
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.06
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-thiazol-4-yl]pyridine-2-carboxylic acid
CID 160523559
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole
CID 171420462
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-benzothiophene-3-carboxylic acid
CID 25204968
3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione
CID 155223543
4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]-N'-methoxybenzenecarboximidamide
CID 167152034
5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylpyridine-2-carbonitrile
CID 169274061
4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366954
4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 174229518
3-[2-chloro-4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 164566733
3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one
CID 171902545
5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid
CID 166876532
4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid
CID 25204970

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid (CID 157417870) is 4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid is Cc1cccc(Cl)c1-c1noc(C2CC2)c1COC1CCN(c2ccc(-c3ccc(C(=O)O)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid?
The InChIKey is ZHONCUXZNIYYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN2O4/c1-20-3-2-4-28(33)29(20)30-27(31(39-34-30)23-7-8-23)19-38-26-15-17-35(18-16-26)25-13-11-22(12-14-25)21-5-9-24(10-6-21)32(36)37/h2-6,9-14,23,26H,7-8,15-19H2,1H3,(H,36,37).
What are the key properties of 4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid?
4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid has a molecular weight of 543.06 g/mol, XLogP of 7.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid is sourced from PubChem (CID 157417870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).