[2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate

C26H15Cl2N3O4 — CID 126134467

IUPAC[2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccccc1C=Nn1c(-c2ccco2)nc2ccccc2c1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H15Cl2N3O4/c27-17-11-12-18(20(28)14-17)26(33)35-22-9-4-1-6-16(22)15-29-31-24(23-10-5-13-34-23)30-21-8-3-2-7-19(21)25(31)32/h1-15H
InChIKeyHPDAVDULOHEAOC-UHFFFAOYSA-N
MW504.33 g/mol
LogP6.06
Rot. Bonds5

About [2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate

[2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126134467) has the molecular formula C26H15Cl2N3O4 and a molecular weight of 504.33 g/mol. Its IUPAC name is [2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate
PubChem CID126134467
Molecular FormulaC26H15Cl2N3O4
Molecular Weight504.33 g/mol
Exact Mass503.04
IUPAC Name[2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccccc1C=Nn1c(-c2ccco2)nc2ccccc2c1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H15Cl2N3O4/c27-17-11-12-18(20(28)14-17)26(33)35-22-9-4-1-6-16(22)15-29-31-24(23-10-5-13-34-23)30-21-8-3-2-7-19(21)25(31)32/h1-15H
InChIKeyHPDAVDULOHEAOC-UHFFFAOYSA-N
XLogP6.06
TPSA86.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.33
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methoxybenzoate
CID 126137463
[2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 126148178
[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
CID 126412173
3-[(E)-anthracen-9-ylmethylideneamino]-2-(furan-2-yl)quinazolin-4-one
CID 53306078
[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126148597
[2,4-dibromo-6-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methylbenzoate
CID 126139041
2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126298598
[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126148859
[4-bromo-2-[[2-(2,4-dichlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126138681
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
CID 126132637
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
CID 126151909
2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 126310485

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate (CID 126134467) is [2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate is O=C(Oc1ccccc1C=Nn1c(-c2ccco2)nc2ccccc2c1=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is HPDAVDULOHEAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl2N3O4/c27-17-11-12-18(20(28)14-17)26(33)35-22-9-4-1-6-16(22)15-29-31-24(23-10-5-13-34-23)30-21-8-3-2-7-19(21)25(31)32/h1-15H.
What are the key properties of [2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate?
[2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 504.33 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126134467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).