2-[(3,4-dichlorophenyl)methoxy]-5-[[5-(1,3-difluoropropan-2-yloxy)-7-fluoro-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzonitrile

About 2-[(3,4-dichlorophenyl)methoxy]-5-[[5-(1,3-difluoropropan-2-yloxy)-7-fluoro-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzonitrile

2-[(3,4-dichlorophenyl)methoxy]-5-[[5-(1,3-difluoropropan-2-yloxy)-7-fluoro-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzonitrile (PubChem CID 87070056) has the molecular formula C32H27Cl2F3N4O5 and a molecular weight of 675.49 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methoxy]-5-[[5-(1,3-difluoropropan-2-yloxy)-7-fluoro-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name	2-[(3,4-dichlorophenyl)methoxy]-5-[[5-(1,3-difluoropropan-2-yloxy)-7-fluoro-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzonitrile
PubChem CID	87070056
Molecular Formula	C32H27Cl2F3N4O5
Molecular Weight	675.49 g/mol
Exact Mass	674.13
IUPAC Name	2-[(3,4-dichlorophenyl)methoxy]-5-[[5-(1,3-difluoropropan-2-yloxy)-7-fluoro-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzonitrile
SMILES	N#Cc1cc(Cn2c(=O)c3c(OC(CF)CF)cc(F)cc3n(C3CCN(C=O)CC3)c2=O)ccc1OCc1ccc(Cl)c(Cl)c1
InChI	InChI=1S/C32H27Cl2F3N4O5/c33-25-3-1-20(10-26(25)34)17-45-28-4-2-19(9-21(28)15-38)16-40-31(43)30-27(11-22(37)12-29(30)46-24(13-35)14-36)41(32(40)44)23-5-7-39(18-42)8-6-23/h1-4,9-12,18,23-24H,5-8,13-14,16-17H2
InChIKey	VMXYMAULWIJETH-UHFFFAOYSA-N
XLogP	5.59
TPSA	106.56 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.49
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methoxy]-5-[[5-(1,3-difluoropropan-2-yloxy)-7-fluoro-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[(3,4-dichlorophenyl)methoxy]-5-[[5-(1,3-difluoropropan-2-yloxy)-7-fluoro-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzonitrile (CID 87070056) is 2-[(3,4-dichlorophenyl)methoxy]-5-[[5-(1,3-difluoropropan-2-yloxy)-7-fluoro-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[(3,4-dichlorophenyl)methoxy]-5-[[5-(1,3-difluoropropan-2-yloxy)-7-fluoro-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzonitrile?

The canonical SMILES for 2-[(3,4-dichlorophenyl)methoxy]-5-[[5-(1,3-difluoropropan-2-yloxy)-7-fluoro-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzonitrile is N#Cc1cc(Cn2c(=O)c3c(OC(CF)CF)cc(F)cc3n(C3CCN(C=O)CC3)c2=O)ccc1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[(3,4-dichlorophenyl)methoxy]-5-[[5-(1,3-difluoropropan-2-yloxy)-7-fluoro-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzonitrile?

The InChIKey is VMXYMAULWIJETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2F3N4O5/c33-25-3-1-20(10-26(25)34)17-45-28-4-2-19(9-21(28)15-38)16-40-31(43)30-27(11-22(37)12-29(30)46-24(13-35)14-36)41(32(40)44)23-5-7-39(18-42)8-6-23/h1-4,9-12,18,23-24H,5-8,13-14,16-17H2.

What are the key properties of 2-[(3,4-dichlorophenyl)methoxy]-5-[[5-(1,3-difluoropropan-2-yloxy)-7-fluoro-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzonitrile?

2-[(3,4-dichlorophenyl)methoxy]-5-[[5-(1,3-difluoropropan-2-yloxy)-7-fluoro-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzonitrile has a molecular weight of 675.49 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methoxy]-5-[[5-(1,3-difluoropropan-2-yloxy)-7-fluoro-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 87070056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).