2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid

C22H15Cl2N3O4 — CID 54124154

IUPAC2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(=O)Nc1ccc2c(=O)n3c(nc2c1)C(=Cc1c(Cl)cccc1Cl)CC3
InChIInChI=1S/C22H15Cl2N3O4/c1-11(22(30)31)20(28)25-13-5-6-14-18(10-13)26-19-12(7-8-27(19)21(14)29)9-15-16(23)3-2-4-17(15)24/h2-6,9-10H,1,7-8H2,(H,25,28)(H,30,31)
InChIKeyNPUKXEKXDCIBHL-UHFFFAOYSA-N
MW456.29 g/mol
LogP4.23
Rot. Bonds4

About 2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid

2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid (PubChem CID 54124154) has the molecular formula C22H15Cl2N3O4 and a molecular weight of 456.29 g/mol. Its IUPAC name is 2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid
PubChem CID54124154
Molecular FormulaC22H15Cl2N3O4
Molecular Weight456.29 g/mol
Exact Mass455.04
IUPAC Name2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(=O)Nc1ccc2c(=O)n3c(nc2c1)C(=Cc1c(Cl)cccc1Cl)CC3
InChIInChI=1S/C22H15Cl2N3O4/c1-11(22(30)31)20(28)25-13-5-6-14-18(10-13)26-19-12(7-8-27(19)21(14)29)9-15-16(23)3-2-4-17(15)24/h2-6,9-10H,1,7-8H2,(H,25,28)(H,30,31)
InChIKeyNPUKXEKXDCIBHL-UHFFFAOYSA-N
XLogP4.23
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid (CID 54124154) is 2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid is C=C(C(=O)O)C(=O)Nc1ccc2c(=O)n3c(nc2c1)C(=Cc1c(Cl)cccc1Cl)CC3.
What is the InChIKey of 2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid?
The InChIKey is NPUKXEKXDCIBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O4/c1-11(22(30)31)20(28)25-13-5-6-14-18(10-13)26-19-12(7-8-27(19)21(14)29)9-15-16(23)3-2-4-17(15)24/h2-6,9-10H,1,7-8H2,(H,25,28)(H,30,31).
What are the key properties of 2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid?
2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid has a molecular weight of 456.29 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]prop-2-enoic acid is sourced from PubChem (CID 54124154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).