3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one

C27H17N3O2 — CID 53306078

IUPAC3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H17N3O2/c31-27-22-12-5-6-13-24(22)29-26(25-14-7-15-32-25)30(27)28-17-23-20-10-3-1-8-18(20)16-19-9-2-4-11-21(19)23/h1-17H/b28-17+
InChIKeyOOKHJEHBXOANPT-OGLMXYFKSA-N
MW415.45 g/mol
LogP5.85
Rot. Bonds3

About 3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one

3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one (PubChem CID 53306078) has the molecular formula C27H17N3O2 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one
PubChem CID53306078
Molecular FormulaC27H17N3O2
Molecular Weight415.45 g/mol
Exact Mass415.13
IUPAC Name3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H17N3O2/c31-27-22-12-5-6-13-24(22)29-26(25-14-7-15-32-25)30(27)28-17-23-20-10-3-1-8-18(20)16-19-9-2-4-11-21(19)23/h1-17H/b28-17+
InChIKeyOOKHJEHBXOANPT-OGLMXYFKSA-N
XLogP5.85
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methylfuran-2-yl)methylideneamino]-2-phenylquinazolin-4-one
CID 5115868
[2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methoxybenzoate
CID 126137463
[2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 126134467
[2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate
CID 126139041
2-(1-benzofuran-2-yl)-3-[(1,2-dimethylindol-3-yl)methylideneamino]quinazolin-4-one
CID 126291766
2-(1-benzofuran-2-yl)-3-[(5-methylfuran-2-yl)methylideneamino]quinazolin-4-one
CID 126311906
2-[1-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetic acid
CID 126286501
3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410697
3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-nitrophenyl)quinazolin-4-one
CID 137047003
2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
CID 126289733
2-(3-methoxyphenyl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 1049564
3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 137068181

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one?
The IUPAC name of 3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one (CID 53306078) is 3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one?
The canonical SMILES for 3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one is O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1c2ccccc2cc2ccccc12.
What is the InChIKey of 3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one?
The InChIKey is OOKHJEHBXOANPT-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H17N3O2/c31-27-22-12-5-6-13-24(22)29-26(25-14-7-15-32-25)30(27)28-17-23-20-10-3-1-8-18(20)16-19-9-2-4-11-21(19)23/h1-17H/b28-17+.
What are the key properties of 3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one?
3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one has a molecular weight of 415.45 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one is sourced from PubChem (CID 53306078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).