5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid

C31H28Cl3NO5 — CID 174990188

About 5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid

5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid (PubChem CID 174990188) has the molecular formula C31H28Cl3NO5 and a molecular weight of 600.93 g/mol. Its IUPAC name is 5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid
• PubChem CID: 174990188
• Molecular Formula: C31H28Cl3NO5
• Molecular Weight: 600.93 g/mol
• Exact Mass: 599.10
• IUPAC Name: 5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid
• SMILES: CC1C(COc2ccc(CCc3cc4c(c(C(=O)O)c3)OCC4)c(Cl)c2)=C(C2CC2)ON1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C31H28Cl3NO5/c1-17-24(30(20-7-8-20)40-35(17)28-25(32)3-2-4-26(28)33)16-39-22-10-9-19(27(34)15-22)6-5-18-13-21-11-12-38-29(21)23(14-18)31(36)37/h2-4,9-10,13-15,17,20H,5-8,11-12,16H2,1H3,(H,36,37)
• InChIKey: BTLIECYFSKOCGI-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.93
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?

The IUPAC name of 5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid (CID 174990188) is 5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid.

What is the SMILES notation for 5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?

The canonical SMILES for 5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid is CC1C(COc2ccc(CCc3cc4c(c(C(=O)O)c3)OCC4)c(Cl)c2)=C(C2CC2)ON1c1c(Cl)cccc1Cl.

What is the InChIKey of 5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?

The InChIKey is BTLIECYFSKOCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl3NO5/c1-17-24(30(20-7-8-20)40-35(17)28-25(32)3-2-4-26(28)33)16-39-22-10-9-19(27(34)15-22)6-5-18-13-21-11-12-38-29(21)23(14-18)31(36)37/h2-4,9-10,13-15,17,20H,5-8,11-12,16H2,1H3,(H,36,37).

What are the key properties of 5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?

5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid has a molecular weight of 600.93 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-chloro-4-[[5-cyclopropyl-2-(2,6-dichlorophenyl)-3-methyl-3H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 174990188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).