4-[3-[[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

C31H28Cl2F3N3O6 — CID 59587179

About 4-[3-[[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

4-[3-[[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587179) has the molecular formula C31H28Cl2F3N3O6 and a molecular weight of 666.48 g/mol. Its IUPAC name is 4-[3-[[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[3-[[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• PubChem CID: 59587179
• Molecular Formula: C31H28Cl2F3N3O6
• Molecular Weight: 666.48 g/mol
• Exact Mass: 665.13
• IUPAC Name: 4-[3-[[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• SMILES: COc1cc(Cn2c(=O)c3cc(OC(CF)CF)c(F)cc3n(C3CCN(C=O)CC3)c2=O)ccc1Oc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C31H28Cl2F3N3O6/c1-43-29-10-18(2-5-27(29)44-20-3-4-23(32)24(33)11-20)16-38-30(41)22-12-28(45-21(14-34)15-35)25(36)13-26(22)39(31(38)42)19-6-8-37(17-40)9-7-19/h2-5,10-13,17,19,21H,6-9,14-16H2,1H3
• InChIKey: VSFJDXSSLQZERS-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 92.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.48
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[3-[[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587179) is 4-[3-[[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[3-[[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[3-[[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is COc1cc(Cn2c(=O)c3cc(OC(CF)CF)c(F)cc3n(C3CCN(C=O)CC3)c2=O)ccc1Oc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 4-[3-[[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The InChIKey is VSFJDXSSLQZERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2F3N3O6/c1-43-29-10-18(2-5-27(29)44-20-3-4-23(32)24(33)11-20)16-38-30(41)22-12-28(45-21(14-34)15-35)25(36)13-26(22)39(31(38)42)19-6-8-37(17-40)9-7-19/h2-5,10-13,17,19,21H,6-9,14-16H2,1H3.

What are the key properties of 4-[3-[[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

4-[3-[[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 666.48 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).