3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid

C29H24Cl2N2O4 — CID 25167372

IUPAC3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C29H24Cl2N2O4/c1-17(2)28-22(27(32-37-28)26-23(30)7-4-8-24(26)31)16-36-21-9-10-25-19(14-21)11-12-33(25)15-18-5-3-6-20(13-18)29(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)
InChIKeyFCSGTZIUJUNGAC-UHFFFAOYSA-N
MW535.43 g/mol
LogP8.05
Rot. Bonds8

About 3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid

3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid (PubChem CID 25167372) has the molecular formula C29H24Cl2N2O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is 3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid
PubChem CID25167372
Molecular FormulaC29H24Cl2N2O4
Molecular Weight535.43 g/mol
Exact Mass534.11
IUPAC Name3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C29H24Cl2N2O4/c1-17(2)28-22(27(32-37-28)26-23(30)7-4-8-24(26)31)16-36-21-9-10-25-19(14-21)11-12-33(25)15-18-5-3-6-20(13-18)29(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)
InChIKeyFCSGTZIUJUNGAC-UHFFFAOYSA-N
XLogP8.05
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid (CID 25167372) is 3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2Cc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid?
The InChIKey is FCSGTZIUJUNGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O4/c1-17(2)28-22(27(32-37-28)26-23(30)7-4-8-24(26)31)16-36-21-9-10-25-19(14-21)11-12-33(25)15-18-5-3-6-20(13-18)29(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35).
What are the key properties of 3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid?
3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid has a molecular weight of 535.43 g/mol, XLogP of 8.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 25167372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).