3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoic acid

C29H21Cl3N2O6S — CID 135357584

About 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoic acid

3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoic acid (PubChem CID 135357584) has the molecular formula C29H21Cl3N2O6S and a molecular weight of 631.92 g/mol. Its IUPAC name is 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoic acid
• PubChem CID: 135357584
• Molecular Formula: C29H21Cl3N2O6S
• Molecular Weight: 631.92 g/mol
• Exact Mass: 630.02
• IUPAC Name: 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoic acid
• SMILES: CS(=O)(=O)Nc1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc(C(=O)O)c1
• InChI: InChI=1S/C29H21Cl3N2O6S/c1-41(37,38)34-20-12-16(11-19(13-20)29(35)36)5-6-17-9-10-21(14-25(17)32)39-15-22-27(33-40-28(22)18-7-8-18)26-23(30)3-2-4-24(26)31/h2-4,9-14,18,34H,7-8,15H2,1H3,(H,35,36)
• InChIKey: YHAPHDJDQGDCMH-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 118.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.92
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoic acid?

The IUPAC name of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoic acid (CID 135357584) is 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoic acid.

What is the SMILES notation for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoic acid?

The canonical SMILES for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoic acid is CS(=O)(=O)Nc1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc(C(=O)O)c1.

What is the InChIKey of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoic acid?

The InChIKey is YHAPHDJDQGDCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl3N2O6S/c1-41(37,38)34-20-12-16(11-19(13-20)29(35)36)5-6-17-9-10-21(14-25(17)32)39-15-22-27(33-40-28(22)18-7-8-18)26-23(30)3-2-4-24(26)31/h2-4,9-14,18,34H,7-8,15H2,1H3,(H,35,36).

What are the key properties of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoic acid?

3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoic acid has a molecular weight of 631.92 g/mol, XLogP of 7.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoic acid is sourced from PubChem (CID 135357584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).