4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

C26H29F2N3O6 — CID 25253655

IUPAC4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
SMILESCCOc1cc(Cn2c(=O)c3cc(OCC(F)F)ccc3n(C3CCN(C=O)CC3)c2=O)ccc1OC
InChIInChI=1S/C26H29F2N3O6/c1-3-36-23-12-17(4-7-22(23)35-2)14-30-25(33)20-13-19(37-15-24(27)28)5-6-21(20)31(26(30)34)18-8-10-29(16-32)11-9-18/h4-7,12-13,16,18,24H,3,8-11,14-15H2,1-2H3
InChIKeyXXYVDVGJQZMWIM-UHFFFAOYSA-N
MW517.53 g/mol
LogP3.06
Rot. Bonds10

About 4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 25253655) has the molecular formula C26H29F2N3O6 and a molecular weight of 517.53 g/mol. Its IUPAC name is 4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
PubChem CID25253655
Molecular FormulaC26H29F2N3O6
Molecular Weight517.53 g/mol
Exact Mass517.20
IUPAC Name4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
SMILESCCOc1cc(Cn2c(=O)c3cc(OCC(F)F)ccc3n(C3CCN(C=O)CC3)c2=O)ccc1OC
InChIInChI=1S/C26H29F2N3O6/c1-3-36-23-12-17(4-7-22(23)35-2)14-30-25(33)20-13-19(37-15-24(27)28)5-6-21(20)31(26(30)34)18-8-10-29(16-32)11-9-18/h4-7,12-13,16,18,24H,3,8-11,14-15H2,1-2H3
InChIKeyXXYVDVGJQZMWIM-UHFFFAOYSA-N
XLogP3.06
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 25253655) is 4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is CCOc1cc(Cn2c(=O)c3cc(OCC(F)F)ccc3n(C3CCN(C=O)CC3)c2=O)ccc1OC.
What is the InChIKey of 4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The InChIKey is XXYVDVGJQZMWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O6/c1-3-36-23-12-17(4-7-22(23)35-2)14-30-25(33)20-13-19(37-15-24(27)28)5-6-21(20)31(26(30)34)18-8-10-29(16-32)11-9-18/h4-7,12-13,16,18,24H,3,8-11,14-15H2,1-2H3.
What are the key properties of 4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 517.53 g/mol, XLogP of 3.06, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 25253655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).