[2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate

C28H21N3O5 — CID 1281060

IUPAC[2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(C=Nn2c(-c3ccc(C)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C28H21N3O5/c1-18-9-12-20(13-10-18)26-30-22-7-4-3-6-21(22)27(32)31(26)29-17-19-11-14-23(25(16-19)34-2)36-28(33)24-8-5-15-35-24/h3-17H,1-2H3
InChIKeyZNQFPLIQMFBSII-UHFFFAOYSA-N
MW479.49 g/mol
LogP5.07
Rot. Bonds6

About [2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate

[2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate (PubChem CID 1281060) has the molecular formula C28H21N3O5 and a molecular weight of 479.49 g/mol. Its IUPAC name is [2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
PubChem CID1281060
Molecular FormulaC28H21N3O5
Molecular Weight479.49 g/mol
Exact Mass479.15
IUPAC Name[2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(C=Nn2c(-c3ccc(C)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C28H21N3O5/c1-18-9-12-20(13-10-18)26-30-22-7-4-3-6-21(22)27(32)31(26)29-17-19-11-14-23(25(16-19)34-2)36-28(33)24-8-5-15-35-24/h3-17H,1-2H3
InChIKeyZNQFPLIQMFBSII-UHFFFAOYSA-N
XLogP5.07
TPSA95.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 126152743
[2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126151713
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinazolin-4-one
CID 137283573
2-(3,4-dimethoxyphenyl)-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 6859761
[2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 126148178
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 135770164
[4-bromo-2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
CID 126151909
3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408537
[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]-2-methoxyphenyl] furan-2-carboxylate
CID 9024509
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126143819
[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate
CID 126138028
[2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
CID 6908774

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate (CID 1281060) is [2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate is COc1cc(C=Nn2c(-c3ccc(C)cc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1.
What is the InChIKey of [2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate?
The InChIKey is ZNQFPLIQMFBSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O5/c1-18-9-12-20(13-10-18)26-30-22-7-4-3-6-21(22)27(32)31(26)29-17-19-11-14-23(25(16-19)34-2)36-28(33)24-8-5-15-35-24/h3-17H,1-2H3.
What are the key properties of [2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate?
[2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate has a molecular weight of 479.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 1281060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).