3-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]benzoic acid

C29H24Cl3NO4 — CID 123576481

About 3-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]benzoic acid

3-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]benzoic acid (PubChem CID 123576481) has the molecular formula C29H24Cl3NO4 and a molecular weight of 556.87 g/mol. Its IUPAC name is 3-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]benzoic acid
• PubChem CID: 123576481
• Molecular Formula: C29H24Cl3NO4
• Molecular Weight: 556.87 g/mol
• Exact Mass: 555.08
• IUPAC Name: 3-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]benzoic acid
• SMILES: [H]/N=C(/c1c(Cl)cccc1Cl)C(COc1ccc(C2CC2c2cccc(C(=O)O)c2)c(Cl)c1)C(=O)C1CC1
• InChI: InChI=1S/C29H24Cl3NO4/c30-23-5-2-6-24(31)26(23)27(33)22(28(34)15-7-8-15)14-37-18-9-10-19(25(32)12-18)21-13-20(21)16-3-1-4-17(11-16)29(35)36/h1-6,9-12,15,20-22,33H,7-8,13-14H2,(H,35,36)/b33-27+
• InChIKey: ASEBEIPTEIIZFK-MUGXBBEHSA-N
• XLogP: 7.66
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.87
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]benzoic acid?

The IUPAC name of 3-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]benzoic acid (CID 123576481) is 3-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]benzoic acid.

What is the SMILES notation for 3-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]benzoic acid?

The canonical SMILES for 3-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]benzoic acid is [H]/N=C(/c1c(Cl)cccc1Cl)C(COc1ccc(C2CC2c2cccc(C(=O)O)c2)c(Cl)c1)C(=O)C1CC1.

What is the InChIKey of 3-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]benzoic acid?

The InChIKey is ASEBEIPTEIIZFK-MUGXBBEHSA-N. The full InChI is InChI=1S/C29H24Cl3NO4/c30-23-5-2-6-24(31)26(23)27(33)22(28(34)15-7-8-15)14-37-18-9-10-19(25(32)12-18)21-13-20(21)16-3-1-4-17(11-16)29(35)36/h1-6,9-12,15,20-22,33H,7-8,13-14H2,(H,35,36)/b33-27+.

What are the key properties of 3-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]benzoic acid?

3-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]benzoic acid has a molecular weight of 556.87 g/mol, XLogP of 7.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 123576481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).