4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid

C26H16ClN3O4 — CID 3523901

IUPAC4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)c1
InChIInChI=1S/C26H16ClN3O4/c27-21-12-10-17(26(32)33)14-20(21)23-13-11-18(34-23)15-28-30-24(16-6-2-1-3-7-16)29-22-9-5-4-8-19(22)25(30)31/h1-15H,(H,32,33)
InChIKeyWVRMFHHWHHNDFL-UHFFFAOYSA-N
MW469.88 g/mol
LogP5.56
Rot. Bonds5

About 4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid (PubChem CID 3523901) has the molecular formula C26H16ClN3O4 and a molecular weight of 469.88 g/mol. Its IUPAC name is 4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid
PubChem CID3523901
Molecular FormulaC26H16ClN3O4
Molecular Weight469.88 g/mol
Exact Mass469.08
IUPAC Name4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)c1
InChIInChI=1S/C26H16ClN3O4/c27-21-12-10-17(26(32)33)14-20(21)23-13-11-18(34-23)15-28-30-24(16-6-2-1-3-7-16)29-22-9-5-4-8-19(22)25(30)31/h1-15H,(H,32,33)
InChIKeyWVRMFHHWHHNDFL-UHFFFAOYSA-N
XLogP5.56
TPSA97.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.88
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[5-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126297507
3-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-methylquinazolin-4-one
CID 9239381
methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate
CID 126294953
3-[[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409974
4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 6859406
ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate
CID 126295559
2-phenyl-3-[(5-phenylsulfanylfuran-2-yl)methylideneamino]quinazolin-4-one
CID 3886243
3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126306983
4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid
CID 3483713
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one
CID 126301905
2-(1-benzofuran-2-yl)-3-[(5-methylfuran-2-yl)methylideneamino]quinazolin-4-one
CID 126311906
4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126411375

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid (CID 3523901) is 4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(Cl)c(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)c1.
What is the InChIKey of 4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid?
The InChIKey is WVRMFHHWHHNDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClN3O4/c27-21-12-10-17(26(32)33)14-20(21)23-13-11-18(34-23)15-28-30-24(16-6-2-1-3-7-16)29-22-9-5-4-8-19(22)25(30)31/h1-15H,(H,32,33).
What are the key properties of 4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid has a molecular weight of 469.88 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3523901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).