(E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one

C27H25N3O5 — CID 127045057

About (E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one (PubChem CID 127045057) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
• PubChem CID: 127045057
• Molecular Formula: C27H25N3O5
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.18
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4cc(OC)c(OC)cc34)c2)cc1OC
• InChI: InChI=1S/C27H25N3O5/c1-32-23-11-9-17(12-24(23)33-2)8-10-22(31)18-6-5-7-19(13-18)30-27-20-14-25(34-3)26(35-4)15-21(20)28-16-29-27/h5-16H,1-4H3,(H,28,29,30)/b10-8+
• InChIKey: ROCWBTOPJAVZHR-CSKARUKUSA-N
• XLogP: 5.30
• TPSA: 91.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one (CID 127045057) is (E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4cc(OC)c(OC)cc34)c2)cc1OC.

What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?

The InChIKey is ROCWBTOPJAVZHR-CSKARUKUSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-32-23-11-9-17(12-24(23)33-2)8-10-22(31)18-6-5-7-19(13-18)30-27-20-14-25(34-3)26(35-4)15-21(20)28-16-29-27/h5-16H,1-4H3,(H,28,29,30)/b10-8+.

What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?

(E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one has a molecular weight of 471.51 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 127045057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).