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

C37H27Cl3N2O5 — CID 70683808

IUPAC3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C(=O)c2cccc(C(=O)O)c2)c2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C37H27Cl3N2O5/c1-21(2)35-27(34(41-47-35)33-28(38)13-7-14-29(33)39)20-46-25-16-17-32(30(40)19-25)42(31-15-6-9-22-8-3-4-12-26(22)31)36(43)23-10-5-11-24(18-23)37(44)45/h3-19,21H,20H2,1-2H3,(H,44,45)
InChIKeyYHJQGIYFXMMQMI-UHFFFAOYSA-N
MW685.99 g/mol
LogP10.83
Rot. Bonds9

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

3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid (PubChem CID 70683808) has the molecular formula C37H27Cl3N2O5 and a molecular weight of 685.99 g/mol. Its IUPAC name is 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid
PubChem CID70683808
Molecular FormulaC37H27Cl3N2O5
Molecular Weight685.99 g/mol
Exact Mass684.10
IUPAC Name3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C(=O)c2cccc(C(=O)O)c2)c2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C37H27Cl3N2O5/c1-21(2)35-27(34(41-47-35)33-28(38)13-7-14-29(33)39)20-46-25-16-17-32(30(40)19-25)42(31-15-6-9-22-8-3-4-12-26(22)31)36(43)23-10-5-11-24(18-23)37(44)45/h3-19,21H,20H2,1-2H3,(H,44,45)
InChIKeyYHJQGIYFXMMQMI-UHFFFAOYSA-N
XLogP10.83
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.99
LogP ≤ 510.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid with MolForge

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Related Compounds

3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid
CID 10256324
3-[(Z)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 93473773
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid
CID 58755323
3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
CID 10554022
3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid
CID 25167370
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinoline-2-carboxylic acid
CID 53322705
1-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methyl]indole-6-carboxylic acid
CID 56673082
2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid
CID 58088361
3-[benzyl-[2-chloro-4-[[3-(2,6-dimethylphenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid
CID 70691718
4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenol
CID 69209967
3-[(1R,2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;3-[(1S,2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;3-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;3-[(1S,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid;3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 159667479
methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate
CID 146302377

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]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid (CID 70683808) is 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-naphthalen-1-ylcarbamoyl]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]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C(=O)c2cccc(C(=O)O)c2)c2cccc3ccccc23)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]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid?
The InChIKey is YHJQGIYFXMMQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27Cl3N2O5/c1-21(2)35-27(34(41-47-35)33-28(38)13-7-14-29(33)39)20-46-25-16-17-32(30(40)19-25)42(31-15-6-9-22-8-3-4-12-26(22)31)36(43)23-10-5-11-24(18-23)37(44)45/h3-19,21H,20H2,1-2H3,(H,44,45).
What are the key properties of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid?
3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid has a molecular weight of 685.99 g/mol, XLogP of 10.83, 9 rotatable bonds, 1 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]phenyl]-naphthalen-1-ylcarbamoyl]benzoic acid is sourced from PubChem (CID 70683808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).