2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one

C32H28N4O2 — CID 126283358

IUPAC2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCc1cc(C)c(-n2c(C)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2C)c(C)c1
InChIInChI=1S/C32H28N4O2/c1-19-14-20(2)30(21(3)15-19)35-22(4)16-25(23(35)5)18-33-36-31(29-17-24-10-6-9-13-28(24)38-29)34-27-12-8-7-11-26(27)32(36)37/h6-18H,1-5H3
InChIKeyADQVWBQJZWOGHD-UHFFFAOYSA-N
MW500.60 g/mol
LogP7.02
Rot. Bonds4

About 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126283358) has the molecular formula C32H28N4O2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
PubChem CID126283358
Molecular FormulaC32H28N4O2
Molecular Weight500.60 g/mol
Exact Mass500.22
IUPAC Name2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCc1cc(C)c(-n2c(C)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2C)c(C)c1
InChIInChI=1S/C32H28N4O2/c1-19-14-20(2)30(21(3)15-19)35-22(4)16-25(23(35)5)18-33-36-31(29-17-24-10-6-9-13-28(24)38-29)34-27-12-8-7-11-26(27)32(36)37/h6-18H,1-5H3
InChIKeyADQVWBQJZWOGHD-UHFFFAOYSA-N
XLogP7.02
TPSA65.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126289451
3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 126285412
2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126310859
2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126297614
2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126314768
2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126313840
2-(5-chloro-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126294810
2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126307704
3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 5159761
2-(1-benzofuran-2-yl)-3-[(4-methoxy-2-methylphenyl)methylideneamino]quinazolin-4-one
CID 126293380
2-(1-benzofuran-2-yl)-3-[(1,2-dimethylindol-3-yl)methylideneamino]quinazolin-4-one
CID 126291766
2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126288299

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126283358) is 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one is Cc1cc(C)c(-n2c(C)cc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2C)c(C)c1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one?
The InChIKey is ADQVWBQJZWOGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O2/c1-19-14-20(2)30(21(3)15-19)35-22(4)16-25(23(35)5)18-33-36-31(29-17-24-10-6-9-13-28(24)38-29)34-27-12-8-7-11-26(27)32(36)37/h6-18H,1-5H3.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one?
2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 500.60 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126283358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).