[2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate

C26H16ClN3O4 — CID 71556920

IUPAC[2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate
SMILESO=Cc1ccc(-c2ccc3ncnc(Nc4ccc(OC(=O)c5ccccc5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C26H16ClN3O4/c27-21-13-18(7-10-24(21)34-26(32)16-4-2-1-3-5-16)30-25-20-12-17(6-9-22(20)28-15-29-25)23-11-8-19(14-31)33-23/h1-15H,(H,28,29,30)
InChIKeyALIQPZYPVNVJLL-UHFFFAOYSA-N
MW469.88 g/mol
LogP6.32
Rot. Bonds6

About [2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate

[2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate (PubChem CID 71556920) has the molecular formula C26H16ClN3O4 and a molecular weight of 469.88 g/mol. Its IUPAC name is [2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate.

Molecular Properties

Compound Name[2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate
PubChem CID71556920
Molecular FormulaC26H16ClN3O4
Molecular Weight469.88 g/mol
Exact Mass469.08
IUPAC Name[2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate
SMILESO=Cc1ccc(-c2ccc3ncnc(Nc4ccc(OC(=O)c5ccccc5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C26H16ClN3O4/c27-21-13-18(7-10-24(21)34-26(32)16-4-2-1-3-5-16)30-25-20-12-17(6-9-22(20)28-15-29-25)23-11-8-19(14-31)33-23/h1-15H,(H,28,29,30)
InChIKeyALIQPZYPVNVJLL-UHFFFAOYSA-N
XLogP6.32
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.88
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde
CID 87424841
[2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate
CID 71556919
5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride
CID 86758083
5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]furan-2-carbaldehyde
CID 22018105
acetic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71584952
N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide
CID 71571615
2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium
CID 174069350
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-(2-phenylsulfanylethylamino)propyl]furan-2-yl]quinazolin-4-amine
CID 142038796
6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methoxy]-N-hydroxyhexanamide
CID 24944682
6-[5-[[[(E)-but-2-enyl]amino]methyl]furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 90196894
4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]butan-1-ol
CID 90196858
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;2-hydroxybenzoic acid
CID 67433728

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate?
The IUPAC name of [2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate (CID 71556920) is [2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate.
What is the SMILES notation for [2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate?
The canonical SMILES for [2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate is O=Cc1ccc(-c2ccc3ncnc(Nc4ccc(OC(=O)c5ccccc5)c(Cl)c4)c3c2)o1.
What is the InChIKey of [2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate?
The InChIKey is ALIQPZYPVNVJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClN3O4/c27-21-13-18(7-10-24(21)34-26(32)16-4-2-1-3-5-16)30-25-20-12-17(6-9-22(20)28-15-29-25)23-11-8-19(14-31)33-23/h1-15H,(H,28,29,30).
What are the key properties of [2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate?
[2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate has a molecular weight of 469.88 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate is sourced from PubChem (CID 71556920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).