(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C20H18N2O4 — CID 135433966

IUPAC(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCOc1cc(/C=C2\CCn3c2nc2ccccc2c3=O)cc(OC)c1O
InChIInChI=1S/C20H18N2O4/c1-25-16-10-12(11-17(26-2)18(16)23)9-13-7-8-22-19(13)21-15-6-4-3-5-14(15)20(22)24/h3-6,9-11,23H,7-8H2,1-2H3/b13-9+
InChIKeyUBCUTNIGHUVICE-UKTHLTGXSA-N
MW350.37 g/mol
LogP3.06
Rot. Bonds3

About (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 135433966) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID135433966
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCOc1cc(/C=C2\CCn3c2nc2ccccc2c3=O)cc(OC)c1O
InChIInChI=1S/C20H18N2O4/c1-25-16-10-12(11-17(26-2)18(16)23)9-13-7-8-22-19(13)21-15-6-4-3-5-14(15)20(22)24/h3-6,9-11,23H,7-8H2,1-2H3/b13-9+
InChIKeyUBCUTNIGHUVICE-UKTHLTGXSA-N
XLogP3.06
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 135433966) is (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is COc1cc(/C=C2\CCn3c2nc2ccccc2c3=O)cc(OC)c1O.
What is the InChIKey of (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is UBCUTNIGHUVICE-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-25-16-10-12(11-17(26-2)18(16)23)9-13-7-8-22-19(13)21-15-6-4-3-5-14(15)20(22)24/h3-6,9-11,23H,7-8H2,1-2H3/b13-9+.
What are the key properties of (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 350.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 135433966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).