N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

C28H21Cl2N3O4 — CID 19603314

About N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 19603314) has the molecular formula C28H21Cl2N3O4 and a molecular weight of 534.40 g/mol. Its IUPAC name is N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
• PubChem CID: 19603314
• Molecular Formula: C28H21Cl2N3O4
• Molecular Weight: 534.40 g/mol
• Exact Mass: 533.09
• IUPAC Name: N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)c3Cl)c2n1
• InChI: InChI=1S/C28H21Cl2N3O4/c1-16-9-10-17-5-4-8-23(26(17)31-16)37-15-20-21(29)11-12-22(25(20)30)32-24(34)13-14-33-27(35)18-6-2-3-7-19(18)28(33)36/h2-12H,13-15H2,1H3,(H,32,34)
• InChIKey: MBMCUQWPBNSSRE-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.40
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?

The IUPAC name of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 19603314) is N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.

What is the SMILES notation for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?

The canonical SMILES for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is Cc1ccc2cccc(OCc3c(Cl)ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)c3Cl)c2n1.

What is the InChIKey of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?

The InChIKey is MBMCUQWPBNSSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O4/c1-16-9-10-17-5-4-8-23(26(17)31-16)37-15-20-21(29)11-12-22(25(20)30)32-24(34)13-14-33-27(35)18-6-2-3-7-19(18)28(33)36/h2-12H,13-15H2,1H3,(H,32,34).

What are the key properties of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?

N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 534.40 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 19603314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).