3-(4-iodophenyl)-1-methylquinazoline-2,4-dione;methyl (Z)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoate;methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate

C52H39Cl4IN6O10 — CID 159612169

About 3-(4-iodophenyl)-1-methylquinazoline-2,4-dione;methyl (Z)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoate;methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate

3-(4-iodophenyl)-1-methylquinazoline-2,4-dione;methyl (Z)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoate;methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate (PubChem CID 159612169) has the molecular formula C52H39Cl4IN6O10 and a molecular weight of 1176.63 g/mol. Its IUPAC name is 3-(4-iodophenyl)-1-methylquinazoline-2,4-dione;methyl (Z)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoate;methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate.

Molecular Properties

• Compound Name: 3-(4-iodophenyl)-1-methylquinazoline-2,4-dione;methyl (Z)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoate;methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate
• PubChem CID: 159612169
• Molecular Formula: C52H39Cl4IN6O10
• Molecular Weight: 1176.63 g/mol
• Exact Mass: 1174.05
• IUPAC Name: 3-(4-iodophenyl)-1-methylquinazoline-2,4-dione;methyl (Z)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoate;methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate
• SMILES: C=C(NC(=O)c1c(Cl)cccc1Cl)C(=O)OC.COC(=O)/C(=C/c1ccc(-n2c(=O)c3ccccc3n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.Cn1c(=O)n(-c2ccc(I)cc2)c(=O)c2ccccc21
• InChI: InChI=1S/C26H19Cl2N3O5.C15H11IN2O2.C11H9Cl2NO3/c1-30-21-9-4-3-6-17(21)24(33)31(26(30)35)16-12-10-15(11-13-16)14-20(25(34)36-2)29-23(32)22-18(27)7-5-8-19(22)28;1-17-13-5-3-2-4-12(13)14(19)18(15(17)20)11-8-6-10(16)7-9-11;1-6(11(16)17-2)14-10(15)9-7(12)4-3-5-8(9)13/h3-14H,1-2H3,(H,29,32);2-9H,1H3;3-5H,1H2,2H3,(H,14,15)/b20-14-
• InChIKey: MMVIUDODUFSLSE-MUYPCZNDSA-N
• XLogP: 8.64
• TPSA: 198.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.63
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-1-methylquinazoline-2,4-dione;methyl (Z)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoate;methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate?

The IUPAC name of 3-(4-iodophenyl)-1-methylquinazoline-2,4-dione;methyl (Z)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoate;methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate (CID 159612169) is 3-(4-iodophenyl)-1-methylquinazoline-2,4-dione;methyl (Z)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoate;methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate.

What is the SMILES notation for 3-(4-iodophenyl)-1-methylquinazoline-2,4-dione;methyl (Z)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoate;methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate?

The canonical SMILES for 3-(4-iodophenyl)-1-methylquinazoline-2,4-dione;methyl (Z)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoate;methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate is C=C(NC(=O)c1c(Cl)cccc1Cl)C(=O)OC.COC(=O)/C(=C/c1ccc(-n2c(=O)c3ccccc3n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.Cn1c(=O)n(-c2ccc(I)cc2)c(=O)c2ccccc21.

What is the InChIKey of 3-(4-iodophenyl)-1-methylquinazoline-2,4-dione;methyl (Z)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoate;methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate?

The InChIKey is MMVIUDODUFSLSE-MUYPCZNDSA-N. The full InChI is InChI=1S/C26H19Cl2N3O5.C15H11IN2O2.C11H9Cl2NO3/c1-30-21-9-4-3-6-17(21)24(33)31(26(30)35)16-12-10-15(11-13-16)14-20(25(34)36-2)29-23(32)22-18(27)7-5-8-19(22)28;1-17-13-5-3-2-4-12(13)14(19)18(15(17)20)11-8-6-10(16)7-9-11;1-6(11(16)17-2)14-10(15)9-7(12)4-3-5-8(9)13/h3-14H,1-2H3,(H,29,32);2-9H,1H3;3-5H,1H2,2H3,(H,14,15)/b20-14-;;.

What are the key properties of 3-(4-iodophenyl)-1-methylquinazoline-2,4-dione;methyl (Z)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoate;methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate?

3-(4-iodophenyl)-1-methylquinazoline-2,4-dione;methyl (Z)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoate;methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate has a molecular weight of 1176.63 g/mol, XLogP of 8.64, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-iodophenyl)-1-methylquinazoline-2,4-dione;methyl (Z)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]prop-2-enoate;methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate is sourced from PubChem (CID 159612169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).