2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one

C27H23ClN4O2 — CID 126308472

IUPAC2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one
SMILESCCN(CC)c1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H23ClN4O2/c1-3-31(4-2)21-12-9-18(10-13-21)17-29-32-26(30-23-8-6-5-7-22(23)27(32)33)25-16-19-15-20(28)11-14-24(19)34-25/h5-17H,3-4H2,1-2H3
InChIKeyDCHWZVKIMAUSQM-UHFFFAOYSA-N
MW470.96 g/mol
LogP6.19
Rot. Bonds6

About 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126308472) has the molecular formula C27H23ClN4O2 and a molecular weight of 470.96 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one
PubChem CID126308472
Molecular FormulaC27H23ClN4O2
Molecular Weight470.96 g/mol
Exact Mass470.15
IUPAC Name2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one
SMILESCCN(CC)c1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H23ClN4O2/c1-3-31(4-2)21-12-9-18(10-13-21)17-29-32-26(30-23-8-6-5-7-22(23)27(32)33)25-16-19-15-20(28)11-14-24(19)34-25/h5-17H,3-4H2,1-2H3
InChIKeyDCHWZVKIMAUSQM-UHFFFAOYSA-N
XLogP6.19
TPSA63.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylideneamino)-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126310077
2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one
CID 126289730
2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126289842
2-(5-chloro-1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]quinazolin-4-one
CID 126299471
2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126290897
3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 137036436
2-(5-chloro-1-benzofuran-2-yl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126302330
3-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126284657
3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126296329
2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one
CID 126300139
3-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126301546
propan-2-yl 2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126295739

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one (CID 126308472) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one is CCN(CC)c1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is DCHWZVKIMAUSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O2/c1-3-31(4-2)21-12-9-18(10-13-21)17-29-32-26(30-23-8-6-5-7-22(23)27(32)33)25-16-19-15-20(28)11-14-24(19)34-25/h5-17H,3-4H2,1-2H3.
What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one?
2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 470.96 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126308472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).