2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide

C23H22ClN3O4 — CID 18081509

IUPAC2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1OC
InChIInChI=1S/C23H22ClN3O4/c1-3-25-21(28)13-31-19-7-4-14(11-20(19)30-2)10-15-8-9-27-22(15)26-18-12-16(24)5-6-17(18)23(27)29/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,25,28)/b15-10+
InChIKeySFIVBXUDASVAAV-XNTDXEJSSA-N
MW439.90 g/mol
LogP3.52
Rot. Bonds6

About 2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide

2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide (PubChem CID 18081509) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is 2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide
PubChem CID18081509
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1OC
InChIInChI=1S/C23H22ClN3O4/c1-3-25-21(28)13-31-19-7-4-14(11-20(19)30-2)10-15-8-9-27-22(15)26-18-12-16(24)5-6-17(18)23(27)29/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,25,28)/b15-10+
InChIKeySFIVBXUDASVAAV-XNTDXEJSSA-N
XLogP3.52
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide with MolForge

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Related Compounds

2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide
CID 51117487
(3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8813530
7-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54309252
(3E)-6-chloro-3-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 135734008
(3Z)-6-chloro-3-[(4-chlorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 92931334
(3E)-3-[(3-methoxy-4-propoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 27102422
(3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 20849991
6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 4795679
methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 9033519
N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide
CID 9028988
(3E)-6-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6214819
(3E)-6-chloro-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8813421

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide?
The IUPAC name of 2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide (CID 18081509) is 2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide is CCNC(=O)COc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1OC.
What is the InChIKey of 2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide?
The InChIKey is SFIVBXUDASVAAV-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-3-25-21(28)13-31-19-7-4-14(11-20(19)30-2)10-15-8-9-27-22(15)26-18-12-16(24)5-6-17(18)23(27)29/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,25,28)/b15-10+.
What are the key properties of 2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide?
2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide has a molecular weight of 439.90 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide is sourced from PubChem (CID 18081509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).