4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

C27H30ClF2N3O5 — CID 59587326

IUPAC4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
SMILESCC(C)Oc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)cc1Cl
InChIInChI=1S/C27H30ClF2N3O5/c1-17(2)37-25-6-3-18(11-23(25)28)15-32-26(35)22-12-20(38-21(13-29)14-30)4-5-24(22)33(27(32)36)19-7-9-31(16-34)10-8-19/h3-6,11-12,16-17,19,21H,7-10,13-15H2,1-2H3
InChIKeyXTEVYJLHDBZBJS-UHFFFAOYSA-N
MW550.00 g/mol
LogP4.13
Rot. Bonds10

About 4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 59587326) has the molecular formula C27H30ClF2N3O5 and a molecular weight of 550.00 g/mol. Its IUPAC name is 4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
PubChem CID59587326
Molecular FormulaC27H30ClF2N3O5
Molecular Weight550.00 g/mol
Exact Mass549.18
IUPAC Name4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
SMILESCC(C)Oc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)cc1Cl
InChIInChI=1S/C27H30ClF2N3O5/c1-17(2)37-25-6-3-18(11-23(25)28)15-32-26(35)22-12-20(38-21(13-29)14-30)4-5-24(22)33(27(32)36)19-7-9-31(16-34)10-8-19/h3-6,11-12,16-17,19,21H,7-10,13-15H2,1-2H3
InChIKeyXTEVYJLHDBZBJS-UHFFFAOYSA-N
XLogP4.13
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.00
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 59587326) is 4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is CC(C)Oc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)cc1Cl.
What is the InChIKey of 4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
The InChIKey is XTEVYJLHDBZBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N3O5/c1-17(2)37-25-6-3-18(11-23(25)28)15-32-26(35)22-12-20(38-21(13-29)14-30)4-5-24(22)33(27(32)36)19-7-9-31(16-34)10-8-19/h3-6,11-12,16-17,19,21H,7-10,13-15H2,1-2H3.
What are the key properties of 4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?
4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 550.00 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-6-(1,3-difluoropropan-2-yloxy)-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59587326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).