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

C28H22Cl2N2O4 — CID 25167170

IUPAC3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-2-yl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2[nH]c(-c3cccc(C(=O)O)c3)cc2c1
InChIInChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)7-4-8-22(25)30)14-35-19-9-10-23-18(12-19)13-24(31-23)16-5-3-6-17(11-16)28(33)34/h3-13,15,31H,14H2,1-2H3,(H,33,34)
InChIKeyKZKVTMNXRGQDDO-UHFFFAOYSA-N
MW521.40 g/mol
LogP8.20
Rot. Bonds7

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

3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-2-yl]benzoic acid (PubChem CID 25167170) has the molecular formula C28H22Cl2N2O4 and a molecular weight of 521.40 g/mol. Its IUPAC name is 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-2-yl]benzoic acid
PubChem CID25167170
Molecular FormulaC28H22Cl2N2O4
Molecular Weight521.40 g/mol
Exact Mass520.10
IUPAC Name3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-2-yl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2[nH]c(-c3cccc(C(=O)O)c3)cc2c1
InChIInChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)7-4-8-22(25)30)14-35-19-9-10-23-18(12-19)13-24(31-23)16-5-3-6-17(11-16)28(33)34/h3-13,15,31H,14H2,1-2H3,(H,33,34)
InChIKeyKZKVTMNXRGQDDO-UHFFFAOYSA-N
XLogP8.20
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.40
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-1H-indol-2-yl]benzoic acid?
The IUPAC name of 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-2-yl]benzoic acid (CID 25167170) is 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-2-yl]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2[nH]c(-c3cccc(C(=O)O)c3)cc2c1.
What is the InChIKey of 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-2-yl]benzoic acid?
The InChIKey is KZKVTMNXRGQDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)7-4-8-22(25)30)14-35-19-9-10-23-18(12-19)13-24(31-23)16-5-3-6-17(11-16)28(33)34/h3-13,15,31H,14H2,1-2H3,(H,33,34).
What are the key properties of 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-2-yl]benzoic acid?
3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-2-yl]benzoic acid has a molecular weight of 521.40 g/mol, XLogP of 8.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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]-1H-indol-2-yl]benzoic acid is sourced from PubChem (CID 25167170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).