4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid

C26H28Cl2N2O4 — CID 25204970

IUPAC4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CCC(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)CC1
InChIInChI=1S/C26H28Cl2N2O4/c1-15(2)25-19(24(29-34-25)23-20(27)5-4-6-21(23)28)14-33-18-9-11-30(12-10-18)22-8-7-17(26(31)32)13-16(22)3/h4-8,13,15,18H,9-12,14H2,1-3H3,(H,31,32)
InChIKeyTUXQDUMYSZHKDF-UHFFFAOYSA-N
MW503.43 g/mol
LogP6.96
Rot. Bonds7

About 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid

4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid (PubChem CID 25204970) has the molecular formula C26H28Cl2N2O4 and a molecular weight of 503.43 g/mol. Its IUPAC name is 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid
PubChem CID25204970
Molecular FormulaC26H28Cl2N2O4
Molecular Weight503.43 g/mol
Exact Mass502.14
IUPAC Name4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CCC(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)CC1
InChIInChI=1S/C26H28Cl2N2O4/c1-15(2)25-19(24(29-34-25)23-20(27)5-4-6-21(23)28)14-33-18-9-11-30(12-10-18)22-8-7-17(26(31)32)13-16(22)3/h4-8,13,15,18H,9-12,14H2,1-3H3,(H,31,32)
InChIKeyTUXQDUMYSZHKDF-UHFFFAOYSA-N
XLogP6.96
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.43
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid (CID 25204970) is 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N1CCC(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)CC1.
What is the InChIKey of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid?
The InChIKey is TUXQDUMYSZHKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O4/c1-15(2)25-19(24(29-34-25)23-20(27)5-4-6-21(23)28)14-33-18-9-11-30(12-10-18)22-8-7-17(26(31)32)13-16(22)3/h4-8,13,15,18H,9-12,14H2,1-3H3,(H,31,32).
What are the key properties of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid?
4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid has a molecular weight of 503.43 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-methylbenzoic acid is sourced from PubChem (CID 25204970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).