2-[4-chloro-2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide

C35H33ClN4O5 — CID 126313363

About 2-[4-chloro-2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide

2-[4-chloro-2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide (PubChem CID 126313363) has the molecular formula C35H33ClN4O5 and a molecular weight of 625.13 g/mol. Its IUPAC name is 2-[4-chloro-2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126313363
• Molecular Formula: C35H33ClN4O5
• Molecular Weight: 625.13 g/mol
• Exact Mass: 624.21
• IUPAC Name: 2-[4-chloro-2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)cc(OC)c2OCC(=O)Nc2ccccc2)cc1C(C)C
• InChI: InChI=1S/C35H33ClN4O5/c1-21(2)27-18-28(22(3)15-30(27)43-4)34-39-29-14-10-9-13-26(29)35(42)40(34)37-19-23-16-24(36)17-31(44-5)33(23)45-20-32(41)38-25-11-7-6-8-12-25/h6-19,21H,20H2,1-5H3,(H,38,41)
• InChIKey: UBROIDOAAOKTDI-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 104.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.13
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-chloro-2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide (CID 126313363) is 2-[4-chloro-2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-chloro-2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-chloro-2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)cc(OC)c2OCC(=O)Nc2ccccc2)cc1C(C)C.

What is the InChIKey of 2-[4-chloro-2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?

The InChIKey is UBROIDOAAOKTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN4O5/c1-21(2)27-18-28(22(3)15-30(27)43-4)34-39-29-14-10-9-13-26(29)35(42)40(34)37-19-23-16-24(36)17-31(44-5)33(23)45-20-32(41)38-25-11-7-6-8-12-25/h6-19,21H,20H2,1-5H3,(H,38,41).

What are the key properties of 2-[4-chloro-2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?

2-[4-chloro-2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide has a molecular weight of 625.13 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-methoxy-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126313363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).