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

C29H25Br2Cl2N3O3 — CID 126286753

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

2-cyclohexyl-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126286753) has the molecular formula C29H25Br2Cl2N3O3 and a molecular weight of 694.25 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-cyclohexyl-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126286753
• Molecular Formula: C29H25Br2Cl2N3O3
• Molecular Weight: 694.25 g/mol
• Exact Mass: 690.96
• IUPAC Name: 2-cyclohexyl-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H25Br2Cl2N3O3/c1-38-24-14-19(25(30)26(31)27(24)39-16-17-11-12-21(32)22(33)13-17)15-34-36-28(18-7-3-2-4-8-18)35-23-10-6-5-9-20(23)29(36)37/h5-6,9-15,18H,2-4,7-8,16H2,1H3
• InChIKey: JMERSFJFFAQWTD-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.25
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-cyclohexyl-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126286753) is 2-cyclohexyl-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-cyclohexyl-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is JMERSFJFFAQWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Br2Cl2N3O3/c1-38-24-14-19(25(30)26(31)27(24)39-16-17-11-12-21(32)22(33)13-17)15-34-36-28(18-7-3-2-4-8-18)35-23-10-6-5-9-20(23)29(36)37/h5-6,9-15,18H,2-4,7-8,16H2,1H3.

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

2-cyclohexyl-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 694.25 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126286753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).