4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid

C29H24Cl2N2O4 — CID 130366954

IUPAC4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CN(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)C2)cc1
InChIInChI=1S/C29H24Cl2N2O4/c30-24-2-1-3-25(31)26(24)27-23(28(37-32-27)18-6-7-18)16-36-22-12-10-21(11-13-22)33-14-20(15-33)17-4-8-19(9-5-17)29(34)35/h1-5,8-13,18,20H,6-7,14-16H2,(H,34,35)
InChIKeyIPFWYTXEZYPCJZ-UHFFFAOYSA-N
MW535.43 g/mol
LogP7.41
Rot. Bonds8

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

4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid (PubChem CID 130366954) has the molecular formula C29H24Cl2N2O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is 4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
PubChem CID130366954
Molecular FormulaC29H24Cl2N2O4
Molecular Weight535.43 g/mol
Exact Mass534.11
IUPAC Name4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CN(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)C2)cc1
InChIInChI=1S/C29H24Cl2N2O4/c30-24-2-1-3-25(31)26(24)27-23(28(37-32-27)18-6-7-18)16-36-22-12-10-21(11-13-22)33-14-20(15-33)17-4-8-19(9-5-17)29(34)35/h1-5,8-13,18,20H,6-7,14-16H2,(H,34,35)
InChIKeyIPFWYTXEZYPCJZ-UHFFFAOYSA-N
XLogP7.41
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366929
4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid
CID 121427664
4-[(2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 171744983
6-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]-1H-indole-3-carboxylic acid
CID 130294440
4-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]benzoic acid
CID 138584437
5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid
CID 130294459
4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid
CID 157417870
5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]pyridine-3-carboxylic acid
CID 135358493
4-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxycyclobutyl]benzoic acid
CID 71228839
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-methylbenzoic acid
CID 135358886
5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]pyridine-3-carboxylic acid
CID 66927383
2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 130294779

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid (CID 130366954) is 4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid is O=C(O)c1ccc(C2CN(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)C2)cc1.
What is the InChIKey of 4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid?
The InChIKey is IPFWYTXEZYPCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O4/c30-24-2-1-3-25(31)26(24)27-23(28(37-32-27)18-6-7-18)16-36-22-12-10-21(11-13-22)33-14-20(15-33)17-4-8-19(9-5-17)29(34)35/h1-5,8-13,18,20H,6-7,14-16H2,(H,34,35).
What are the key properties of 4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid?
4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid has a molecular weight of 535.43 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid is sourced from PubChem (CID 130366954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).