1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

C24H25ClN2O5 — CID 25176109

IUPAC1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2cc(COc3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1Cl
InChIInChI=1S/C24H25ClN2O5/c1-15(2)31-22-8-5-17(9-21(22)25)23-10-19(26-32-23)14-30-20-6-3-16(4-7-20)11-27-12-18(13-27)24(28)29/h3-10,15,18H,11-14H2,1-2H3,(H,28,29)
InChIKeyILMQPJVNPSIRFT-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.88
Rot. Bonds9

About 1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 25176109) has the molecular formula C24H25ClN2O5 and a molecular weight of 456.93 g/mol. Its IUPAC name is 1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID25176109
Molecular FormulaC24H25ClN2O5
Molecular Weight456.93 g/mol
Exact Mass456.15
IUPAC Name1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2cc(COc3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1Cl
InChIInChI=1S/C24H25ClN2O5/c1-15(2)31-22-8-5-17(9-21(22)25)23-10-19(26-32-23)14-30-20-6-3-16(4-7-20)11-27-12-18(13-27)24(28)29/h3-10,15,18H,11-14H2,1-2H3,(H,28,29)
InChIKeyILMQPJVNPSIRFT-UHFFFAOYSA-N
XLogP4.88
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 25176109) is 1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is CC(C)Oc1ccc(-c2cc(COc3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1Cl.
What is the InChIKey of 1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ILMQPJVNPSIRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5/c1-15(2)31-22-8-5-17(9-21(22)25)23-10-19(26-32-23)14-30-20-6-3-16(4-7-20)11-27-12-18(13-27)24(28)29/h3-10,15,18H,11-14H2,1-2H3,(H,28,29).
What are the key properties of 1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 456.93 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 25176109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).