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

C20H16N2O5 — CID 6152352

IUPAC(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESCOc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1O
InChIInChI=1S/C20H16N2O5/c1-27-17-5-2-11(9-16(17)23)8-12-6-7-22-18(12)21-15-10-13(20(25)26)3-4-14(15)19(22)24/h2-5,8-10,23H,6-7H2,1H3,(H,25,26)/b12-8+
InChIKeyOFMUHKLHZNFNIL-XYOKQWHBSA-N
MW364.36 g/mol
LogP2.75
Rot. Bonds3

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

(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 6152352) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
PubChem CID6152352
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESCOc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1O
InChIInChI=1S/C20H16N2O5/c1-27-17-5-2-11(9-16(17)23)8-12-6-7-22-18(12)21-15-10-13(20(25)26)3-4-14(15)19(22)24/h2-5,8-10,23H,6-7H2,1H3,(H,25,26)/b12-8+
InChIKeyOFMUHKLHZNFNIL-XYOKQWHBSA-N
XLogP2.75
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The IUPAC name of (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 6152352) is (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.
What is the SMILES notation for (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The canonical SMILES for (3E)-3-[(3-hydroxy-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)cc1O.
What is the InChIKey of (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The InChIKey is OFMUHKLHZNFNIL-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-27-17-5-2-11(9-16(17)23)8-12-6-7-22-18(12)21-15-10-13(20(25)26)3-4-14(15)19(22)24/h2-5,8-10,23H,6-7H2,1H3,(H,25,26)/b12-8+.
What are the key properties of (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 364.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 6152352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).