tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate

C29H24Cl4N2O3 — CID 68593670

About tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate

tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate (PubChem CID 68593670) has the molecular formula C29H24Cl4N2O3 and a molecular weight of 590.33 g/mol. Its IUPAC name is tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate
• PubChem CID: 68593670
• Molecular Formula: C29H24Cl4N2O3
• Molecular Weight: 590.33 g/mol
• Exact Mass: 588.05
• IUPAC Name: tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate
• SMILES: CC(C)(C)OC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C29H24Cl4N2O3/c1-29(2,3)38-28(37)24(35-27(36)26-20(32)8-5-9-21(26)33)15-16-10-12-22-17(14-16)11-13-23(34-22)25-18(30)6-4-7-19(25)31/h4-14,24H,15H2,1-3H3,(H,35,36)
• InChIKey: RAXIWZZDGWQPAW-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.33
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate?

The IUPAC name of tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate (CID 68593670) is tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate.

What is the SMILES notation for tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate?

The canonical SMILES for tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate is CC(C)(C)OC(=O)C(Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate?

The InChIKey is RAXIWZZDGWQPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl4N2O3/c1-29(2,3)38-28(37)24(35-27(36)26-20(32)8-5-9-21(26)33)15-16-10-12-22-17(14-16)11-13-23(34-22)25-18(30)6-4-7-19(25)31/h4-14,24H,15H2,1-3H3,(H,35,36).

What are the key properties of tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate?

tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate has a molecular weight of 590.33 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate is sourced from PubChem (CID 68593670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).