N-(4-chlorophenyl)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide

C35H33ClN4O5 — CID 126289610

About N-(4-chlorophenyl)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide

N-(4-chlorophenyl)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide (PubChem CID 126289610) has the molecular formula C35H33ClN4O5 and a molecular weight of 625.13 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
• PubChem CID: 126289610
• Molecular Formula: C35H33ClN4O5
• Molecular Weight: 625.13 g/mol
• Exact Mass: 624.21
• IUPAC Name: N-(4-chlorophenyl)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
• SMILES: COc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C35H33ClN4O5/c1-21(2)27-18-28(22(3)16-31(27)43-4)34-39-29-9-7-6-8-26(29)35(42)40(34)37-19-23-10-15-30(32(17-23)44-5)45-20-33(41)38-25-13-11-24(36)12-14-25/h6-19,21H,20H2,1-5H3,(H,38,41)
• InChIKey: QMXCBFYWRIFCOT-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 N-(4-chlorophenyl)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide (CID 126289610) is N-(4-chlorophenyl)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide is COc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1.

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

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

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

N-(4-chlorophenyl)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide 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 N-(4-chlorophenyl)-2-[2-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 126289610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).