[2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate

C22H20N2O5 — CID 10453108

IUPAC[2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate
SMILESCOc1cc(/C=C2\CCn3c2nc2ccccc2c3=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C22H20N2O5/c1-13(25)29-20-18(27-2)11-14(12-19(20)28-3)10-15-8-9-24-21(15)23-17-7-5-4-6-16(17)22(24)26/h4-7,10-12H,8-9H2,1-3H3/b15-10+
InChIKeyAXEBTZCLYKIXII-XNTDXEJSSA-N
MW392.41 g/mol
LogP3.28
Rot. Bonds4

About [2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate

[2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate (PubChem CID 10453108) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate
PubChem CID10453108
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate
SMILESCOc1cc(/C=C2\CCn3c2nc2ccccc2c3=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C22H20N2O5/c1-13(25)29-20-18(27-2)11-14(12-19(20)28-3)10-15-8-9-24-21(15)23-17-7-5-4-6-16(17)22(24)26/h4-7,10-12H,8-9H2,1-3H3/b15-10+
InChIKeyAXEBTZCLYKIXII-XNTDXEJSSA-N
XLogP3.28
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 135433966
CID 135433966
CID 11809733
CID 11809733
CID 11581337
CID 11581337
CID 2300157
CID 2300157
CID 5384829
CID 5384829
CID 135616985
CID 135616985
CID 63516
CID 63516
CID 777426
CID 777426
CID 2582756
CID 2582756
CID 5735462
CID 5735462
CID 6152352
CID 6152352
CID 8764672
CID 8764672

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate?
The IUPAC name of [2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate (CID 10453108) is [2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate is COc1cc(/C=C2\CCn3c2nc2ccccc2c3=O)cc(OC)c1OC(C)=O.
What is the InChIKey of [2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate?
The InChIKey is AXEBTZCLYKIXII-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-13(25)29-20-18(27-2)11-14(12-19(20)28-3)10-15-8-9-24-21(15)23-17-7-5-4-6-16(17)22(24)26/h4-7,10-12H,8-9H2,1-3H3/b15-10+.
What are the key properties of [2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate?
[2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate has a molecular weight of 392.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[(E)-(9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 10453108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).