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

C34H21Cl3N2O5 — CID 24776366

IUPAC3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-naphthalen-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccc4ccccc4c3)cc2Cl)c1
InChIInChI=1S/C34H21Cl3N2O5/c35-27-9-4-10-28(36)30(27)31-26(32(44-39-31)21-12-11-19-5-1-2-6-20(19)15-21)18-43-24-13-14-25(29(37)17-24)33(40)38-23-8-3-7-22(16-23)34(41)42/h1-17H,18H2,(H,38,40)(H,41,42)
InChIKeyLFODZVYWAHZURL-UHFFFAOYSA-N
MW643.91 g/mol
LogP9.65
Rot. Bonds8

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

3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-naphthalen-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid (PubChem CID 24776366) has the molecular formula C34H21Cl3N2O5 and a molecular weight of 643.91 g/mol. Its IUPAC name is 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-naphthalen-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-naphthalen-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid
PubChem CID24776366
Molecular FormulaC34H21Cl3N2O5
Molecular Weight643.91 g/mol
Exact Mass642.05
IUPAC Name3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-naphthalen-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccc4ccccc4c3)cc2Cl)c1
InChIInChI=1S/C34H21Cl3N2O5/c35-27-9-4-10-28(36)30(27)31-26(32(44-39-31)21-12-11-19-5-1-2-6-20(19)15-21)18-43-24-13-14-25(29(37)17-24)33(40)38-23-8-3-7-22(16-23)34(41)42/h1-17H,18H2,(H,38,40)(H,41,42)
InChIKeyLFODZVYWAHZURL-UHFFFAOYSA-N
XLogP9.65
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.91
LogP ≤ 59.65
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-naphthalen-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-naphthalen-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid (CID 24776366) is 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-naphthalen-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-naphthalen-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-naphthalen-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccc4ccccc4c3)cc2Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-naphthalen-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid?
The InChIKey is LFODZVYWAHZURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21Cl3N2O5/c35-27-9-4-10-28(36)30(27)31-26(32(44-39-31)21-12-11-19-5-1-2-6-20(19)15-21)18-43-24-13-14-25(29(37)17-24)33(40)38-23-8-3-7-22(16-23)34(41)42/h1-17H,18H2,(H,38,40)(H,41,42).
What are the key properties of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-naphthalen-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid?
3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-naphthalen-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid has a molecular weight of 643.91 g/mol, XLogP of 9.65, 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-naphthalen-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid is sourced from PubChem (CID 24776366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).