(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methyl-4-nitrophenyl)prop-2-enamide

C30H26Cl2N4O5 — CID 19603264

About (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methyl-4-nitrophenyl)prop-2-enamide

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methyl-4-nitrophenyl)prop-2-enamide (PubChem CID 19603264) has the molecular formula C30H26Cl2N4O5 and a molecular weight of 593.47 g/mol. Its IUPAC name is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methyl-4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methyl-4-nitrophenyl)prop-2-enamide
• PubChem CID: 19603264
• Molecular Formula: C30H26Cl2N4O5
• Molecular Weight: 593.47 g/mol
• Exact Mass: 592.13
• IUPAC Name: (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methyl-4-nitrophenyl)prop-2-enamide
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc([N+](=O)[O-])c(C)c4)c3Cl)c2n1
• InChI: InChI=1S/C30H26Cl2N4O5/c1-18-15-20(8-12-24(18)36(39)40)9-14-27(37)33-16-28(38)35(3)25-13-11-23(31)22(29(25)32)17-41-26-6-4-5-21-10-7-19(2)34-30(21)26/h4-15H,16-17H2,1-3H3,(H,33,37)/b14-9+
• InChIKey: VYRIIGANOSSQIM-NTEUORMPSA-N
• XLogP: 6.44
• TPSA: 114.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.47
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methyl-4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methyl-4-nitrophenyl)prop-2-enamide (CID 19603264) is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methyl-4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methyl-4-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methyl-4-nitrophenyl)prop-2-enamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc([N+](=O)[O-])c(C)c4)c3Cl)c2n1.

What is the InChIKey of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methyl-4-nitrophenyl)prop-2-enamide?

The InChIKey is VYRIIGANOSSQIM-NTEUORMPSA-N. The full InChI is InChI=1S/C30H26Cl2N4O5/c1-18-15-20(8-12-24(18)36(39)40)9-14-27(37)33-16-28(38)35(3)25-13-11-23(31)22(29(25)32)17-41-26-6-4-5-21-10-7-19(2)34-30(21)26/h4-15H,16-17H2,1-3H3,(H,33,37)/b14-9+.

What are the key properties of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methyl-4-nitrophenyl)prop-2-enamide?

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methyl-4-nitrophenyl)prop-2-enamide has a molecular weight of 593.47 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methyl-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 19603264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).