(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

C20H16N2O4 — CID 6235609

IUPAC(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESCOc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1
InChIInChI=1S/C20H16N2O4/c1-26-15-5-2-12(3-6-15)10-13-8-9-22-18(13)21-17-11-14(20(24)25)4-7-16(17)19(22)23/h2-7,10-11H,8-9H2,1H3,(H,24,25)/b13-10+
InChIKeyGQOCOBFZHBOKRT-JLHYYAGUSA-N
MW348.36 g/mol
LogP3.05
Rot. Bonds3

About (3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 6235609) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is (3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
PubChem CID6235609
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESCOc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1
InChIInChI=1S/C20H16N2O4/c1-26-15-5-2-12(3-6-15)10-13-8-9-22-18(13)21-17-11-14(20(24)25)4-7-16(17)19(22)23/h2-7,10-11H,8-9H2,1H3,(H,24,25)/b13-10+
InChIKeyGQOCOBFZHBOKRT-JLHYYAGUSA-N
XLogP3.05
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The IUPAC name of (3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 6235609) is (3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.
What is the SMILES notation for (3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The canonical SMILES for (3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is COc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1.
What is the InChIKey of (3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The InChIKey is GQOCOBFZHBOKRT-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-26-15-5-2-12(3-6-15)10-13-8-9-22-18(13)21-17-11-14(20(24)25)4-7-16(17)19(22)23/h2-7,10-11H,8-9H2,1H3,(H,24,25)/b13-10+.
What are the key properties of (3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 6235609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).