2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

C32H31Cl2N3O3 — CID 126298473

About 2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126298473) has the molecular formula C32H31Cl2N3O3 and a molecular weight of 576.52 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126298473
• Molecular Formula: C32H31Cl2N3O3
• Molecular Weight: 576.52 g/mol
• Exact Mass: 575.17
• IUPAC Name: 2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C32H31Cl2N3O3/c1-3-9-24-16-22(18-29(39-2)30(24)40-20-21-14-15-26(33)27(34)17-21)19-35-37-31(23-10-5-4-6-11-23)36-28-13-8-7-12-25(28)32(37)38/h3,7-8,12-19,23H,1,4-6,9-11,20H2,2H3
• InChIKey: DLVSQODDUXFQAT-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (CID 126298473) is 2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The InChIKey is DLVSQODDUXFQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N3O3/c1-3-9-24-16-22(18-29(39-2)30(24)40-20-21-14-15-26(33)27(34)17-21)19-35-37-31(23-10-5-4-6-11-23)36-28-13-8-7-12-25(28)32(37)38/h3,7-8,12-19,23H,1,4-6,9-11,20H2,2H3.

What are the key properties of 2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 576.52 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126298473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).