3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid

C27H21Cl3N2O5 — CID 24757189

IUPAC3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C27H21Cl3N2O5/c1-14(2)25-19(24(32-37-25)23-20(28)7-4-8-21(23)29)13-36-17-9-10-18(22(30)12-17)26(33)31-16-6-3-5-15(11-16)27(34)35/h3-12,14H,13H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyGPQQUGDDZSPLMM-UHFFFAOYSA-N
MW559.83 g/mol
LogP7.95
Rot. Bonds8

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

3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid (PubChem CID 24757189) has the molecular formula C27H21Cl3N2O5 and a molecular weight of 559.83 g/mol. Its IUPAC name is 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid
PubChem CID24757189
Molecular FormulaC27H21Cl3N2O5
Molecular Weight559.83 g/mol
Exact Mass558.05
IUPAC Name3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C27H21Cl3N2O5/c1-14(2)25-19(24(32-37-25)23-20(28)7-4-8-21(23)29)13-36-17-9-10-18(22(30)12-17)26(33)31-16-6-3-5-15(11-16)27(34)35/h3-12,14H,13H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyGPQQUGDDZSPLMM-UHFFFAOYSA-N
XLogP7.95
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.83
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid (CID 24757189) is 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid?
The InChIKey is GPQQUGDDZSPLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3N2O5/c1-14(2)25-19(24(32-37-25)23-20(28)7-4-8-21(23)29)13-36-17-9-10-18(22(30)12-17)26(33)31-16-6-3-5-15(11-16)27(34)35/h3-12,14H,13H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid?
3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid has a molecular weight of 559.83 g/mol, XLogP of 7.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid is sourced from PubChem (CID 24757189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).