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

C32H30Cl2F3N3O6 — CID 59587064

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

4-[3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587064) has the molecular formula C32H30Cl2F3N3O6 and a molecular weight of 680.51 g/mol. Its IUPAC name is 4-[3-[[4-[(3,4-dichlorophenyl)methoxy]-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-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• PubChem CID: 59587064
• Molecular Formula: C32H30Cl2F3N3O6
• Molecular Weight: 680.51 g/mol
• Exact Mass: 679.15
• IUPAC Name: 4-[3-[[4-[(3,4-dichlorophenyl)methoxy]-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)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C32H30Cl2F3N3O6/c1-44-30-11-19(3-5-28(30)45-17-20-2-4-24(33)25(34)10-20)16-39-31(42)23-12-29(46-22(14-35)15-36)26(37)13-27(23)40(32(39)43)21-6-8-38(18-41)9-7-21/h2-5,10-13,18,21-22H,6-9,14-17H2,1H3
• InChIKey: RSLUZADECIARIA-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 92.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.51
LogP ≤ 5	5.72
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-dichlorophenyl)methoxy]-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-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587064) is 4-[3-[[4-[(3,4-dichlorophenyl)methoxy]-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-dichlorophenyl)methoxy]-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-dichlorophenyl)methoxy]-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)ccc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is RSLUZADECIARIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2F3N3O6/c1-44-30-11-19(3-5-28(30)45-17-20-2-4-24(33)25(34)10-20)16-39-31(42)23-12-29(46-22(14-35)15-36)26(37)13-27(23)40(32(39)43)21-6-8-38(18-41)9-7-21/h2-5,10-13,18,21-22H,6-9,14-17H2,1H3.

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

4-[3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 680.51 g/mol, XLogP of 5.72, 12 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-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-6-(1,3-difluoropropan-2-yloxy)-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).