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

C30H24Cl2N2O4 — CID 25166551

IUPAC3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-1-yl]amino]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(Nc3cccc(C(=O)O)c3)cccc2c1
InChIInChI=1S/C30H24Cl2N2O4/c1-17(2)29-23(28(34-38-29)27-24(31)9-5-10-25(27)32)16-37-21-12-13-22-18(15-21)6-4-11-26(22)33-20-8-3-7-19(14-20)30(35)36/h3-15,17,33H,16H2,1-2H3,(H,35,36)
InChIKeyDGQWJMSTUPTWOT-UHFFFAOYSA-N
MW547.44 g/mol
LogP8.95
Rot. Bonds8

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

3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-1-yl]amino]benzoic acid (PubChem CID 25166551) has the molecular formula C30H24Cl2N2O4 and a molecular weight of 547.44 g/mol. Its IUPAC name is 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-1-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-1-yl]amino]benzoic acid
PubChem CID25166551
Molecular FormulaC30H24Cl2N2O4
Molecular Weight547.44 g/mol
Exact Mass546.11
IUPAC Name3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-1-yl]amino]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(Nc3cccc(C(=O)O)c3)cccc2c1
InChIInChI=1S/C30H24Cl2N2O4/c1-17(2)29-23(28(34-38-29)27-24(31)9-5-10-25(27)32)16-37-21-12-13-22-18(15-21)6-4-11-26(22)33-20-8-3-7-19(14-20)30(35)36/h3-15,17,33H,16H2,1-2H3,(H,35,36)
InChIKeyDGQWJMSTUPTWOT-UHFFFAOYSA-N
XLogP8.95
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-1-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-1-yl]amino]benzoic acid (CID 25166551) is 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-1-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-1-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-1-yl]amino]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(Nc3cccc(C(=O)O)c3)cccc2c1.
What is the InChIKey of 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-1-yl]amino]benzoic acid?
The InChIKey is DGQWJMSTUPTWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N2O4/c1-17(2)29-23(28(34-38-29)27-24(31)9-5-10-25(27)32)16-37-21-12-13-22-18(15-21)6-4-11-26(22)33-20-8-3-7-19(14-20)30(35)36/h3-15,17,33H,16H2,1-2H3,(H,35,36).
What are the key properties of 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-1-yl]amino]benzoic acid?
3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-1-yl]amino]benzoic acid has a molecular weight of 547.44 g/mol, XLogP of 8.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]naphthalen-1-yl]amino]benzoic acid is sourced from PubChem (CID 25166551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).