[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate

C20H16N2O3 — CID 11809733

IUPAC[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIInChI=1S/C20H16N2O3/c1-13(23)25-16-8-6-14(7-9-16)12-15-10-11-22-19(15)21-18-5-3-2-4-17(18)20(22)24/h2-9,12H,10-11H2,1H3/b15-12+
InChIKeyUQDCVJPTNFXYOC-NTCAYCPXSA-N
MW332.36 g/mol
LogP3.27
Rot. Bonds2

About [4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate

[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate (PubChem CID 11809733) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is [4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate
PubChem CID11809733
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIInChI=1S/C20H16N2O3/c1-13(23)25-16-8-6-14(7-9-16)12-15-10-11-22-19(15)21-18-5-3-2-4-17(18)20(22)24/h2-9,12H,10-11H2,1H3/b15-12+
InChIKeyUQDCVJPTNFXYOC-NTCAYCPXSA-N
XLogP3.27
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate?
The IUPAC name of [4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate (CID 11809733) is [4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1.
What is the InChIKey of [4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate?
The InChIKey is UQDCVJPTNFXYOC-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-13(23)25-16-8-6-14(7-9-16)12-15-10-11-22-19(15)21-18-5-3-2-4-17(18)20(22)24/h2-9,12H,10-11H2,1H3/b15-12+.
What are the key properties of [4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate?
[4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate has a molecular weight of 332.36 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 11809733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).