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

C31H25Cl3N2O4 — CID 135358338

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

3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(ethylaminomethyl)benzoic acid (PubChem CID 135358338) has the molecular formula C31H25Cl3N2O4 and a molecular weight of 595.91 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-(ethylaminomethyl)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-(ethylaminomethyl)benzoic acid
• PubChem CID: 135358338
• Molecular Formula: C31H25Cl3N2O4
• Molecular Weight: 595.91 g/mol
• Exact Mass: 594.09
• IUPAC Name: 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(ethylaminomethyl)benzoic acid
• SMILES: CCNCc1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc(C(=O)O)c1
• InChI: InChI=1S/C31H25Cl3N2O4/c1-2-35-16-19-12-18(13-22(14-19)31(37)38)6-7-20-10-11-23(15-27(20)34)39-17-24-29(36-40-30(24)21-8-9-21)28-25(32)4-3-5-26(28)33/h3-5,10-15,21,35H,2,8-9,16-17H2,1H3,(H,37,38)
• InChIKey: FVNFHGMYCVLKNF-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 84.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.91
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(ethylaminomethyl)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-(ethylaminomethyl)benzoic acid (CID 135358338) is 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(ethylaminomethyl)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-(ethylaminomethyl)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-(ethylaminomethyl)benzoic acid is CCNCc1cc(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-(ethylaminomethyl)benzoic acid?

The InChIKey is FVNFHGMYCVLKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl3N2O4/c1-2-35-16-19-12-18(13-22(14-19)31(37)38)6-7-20-10-11-23(15-27(20)34)39-17-24-29(36-40-30(24)21-8-9-21)28-25(32)4-3-5-26(28)33/h3-5,10-15,21,35H,2,8-9,16-17H2,1H3,(H,37,38).

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-(ethylaminomethyl)benzoic acid?

3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(ethylaminomethyl)benzoic acid has a molecular weight of 595.91 g/mol, XLogP of 7.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-(ethylaminomethyl)benzoic acid is sourced from PubChem (CID 135358338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).