4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate

C21H20FN3O4 — CID 88948217

IUPAC4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate
SMILESCC(=O)OCCCCc1nc2cc(/C=N/O)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4/c1-14(26)29-11-3-2-4-20-24-19-12-15(13-23-28)5-10-18(19)21(27)25(20)17-8-6-16(22)7-9-17/h5-10,12-13,28H,2-4,11H2,1H3/b23-13+
InChIKeySZYIAYXMGWJOQU-YDZHTSKRSA-N
MW397.41 g/mol
LogP3.22
Rot. Bonds7

About 4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate

4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate (PubChem CID 88948217) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate
PubChem CID88948217
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate
SMILESCC(=O)OCCCCc1nc2cc(/C=N/O)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4/c1-14(26)29-11-3-2-4-20-24-19-12-15(13-23-28)5-10-18(19)21(27)25(20)17-8-6-16(22)7-9-17/h5-10,12-13,28H,2-4,11H2,1H3/b23-13+
InChIKeySZYIAYXMGWJOQU-YDZHTSKRSA-N
XLogP3.22
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate?
The IUPAC name of 4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate (CID 88948217) is 4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate?
The canonical SMILES for 4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate is CC(=O)OCCCCc1nc2cc(/C=N/O)ccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate?
The InChIKey is SZYIAYXMGWJOQU-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-14(26)29-11-3-2-4-20-24-19-12-15(13-23-28)5-10-18(19)21(27)25(20)17-8-6-16(22)7-9-17/h5-10,12-13,28H,2-4,11H2,1H3/b23-13+.
What are the key properties of 4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate?
4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate has a molecular weight of 397.41 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-7-[(E)-hydroxyiminomethyl]-4-oxoquinazolin-2-yl]butyl acetate is sourced from PubChem (CID 88948217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).