(3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C23H23ClN2O3 — CID 8813530

IUPAC(3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCCCCOc1cc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)ccc1OC
InChIInChI=1S/C23H23ClN2O3/c1-3-4-11-29-21-13-15(5-8-20(21)28-2)12-16-9-10-26-22(16)25-19-14-17(24)6-7-18(19)23(26)27/h5-8,12-14H,3-4,9-11H2,1-2H3/b16-12+
InChIKeyKIOUMQNTHYKOGI-FOWTUZBSSA-N
MW410.90 g/mol
LogP5.18
Rot. Bonds6

About (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 8813530) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID8813530
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name(3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCCCCOc1cc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)ccc1OC
InChIInChI=1S/C23H23ClN2O3/c1-3-4-11-29-21-13-15(5-8-20(21)28-2)12-16-9-10-26-22(16)25-19-14-17(24)6-7-18(19)23(26)27/h5-8,12-14H,3-4,9-11H2,1-2H3/b16-12+
InChIKeyKIOUMQNTHYKOGI-FOWTUZBSSA-N
XLogP5.18
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.90
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 8813530) is (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is CCCCOc1cc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)ccc1OC.
What is the InChIKey of (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is KIOUMQNTHYKOGI-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-3-4-11-29-21-13-15(5-8-20(21)28-2)12-16-9-10-26-22(16)25-19-14-17(24)6-7-18(19)23(26)27/h5-8,12-14H,3-4,9-11H2,1-2H3/b16-12+.
What are the key properties of (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 410.90 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 8813530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).