2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid

C23H17Cl2N3O4 — CID 54133222

IUPAC2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid
SMILESCc1ccc(C=C2CCn3c2nc2cc(NC(=O)C(Cl)=C(Cl)C(=O)O)ccc2c3=O)cc1
InChIInChI=1S/C23H17Cl2N3O4/c1-12-2-4-13(5-3-12)10-14-8-9-28-20(14)27-17-11-15(6-7-16(17)22(28)30)26-21(29)18(24)19(25)23(31)32/h2-7,10-11H,8-9H2,1H3,(H,26,29)(H,31,32)
InChIKeyNVVCMEYSTVZZSY-UHFFFAOYSA-N
MW470.31 g/mol
LogP4.36
Rot. Bonds4

About 2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid

2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 54133222) has the molecular formula C23H17Cl2N3O4 and a molecular weight of 470.31 g/mol. Its IUPAC name is 2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid
PubChem CID54133222
Molecular FormulaC23H17Cl2N3O4
Molecular Weight470.31 g/mol
Exact Mass469.06
IUPAC Name2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid
SMILESCc1ccc(C=C2CCn3c2nc2cc(NC(=O)C(Cl)=C(Cl)C(=O)O)ccc2c3=O)cc1
InChIInChI=1S/C23H17Cl2N3O4/c1-12-2-4-13(5-3-12)10-14-8-9-28-20(14)27-17-11-15(6-7-16(17)22(28)30)26-21(29)18(24)19(25)23(31)32/h2-7,10-11H,8-9H2,1H3,(H,26,29)(H,31,32)
InChIKeyNVVCMEYSTVZZSY-UHFFFAOYSA-N
XLogP4.36
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid (CID 54133222) is 2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid is Cc1ccc(C=C2CCn3c2nc2cc(NC(=O)C(Cl)=C(Cl)C(=O)O)ccc2c3=O)cc1.
What is the InChIKey of 2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is NVVCMEYSTVZZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O4/c1-12-2-4-13(5-3-12)10-14-8-9-28-20(14)27-17-11-15(6-7-16(17)22(28)30)26-21(29)18(24)19(25)23(31)32/h2-7,10-11H,8-9H2,1H3,(H,26,29)(H,31,32).
What are the key properties of 2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid?
2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 470.31 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-[[3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54133222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).