(Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid

C25H21Cl2N3O7 — CID 88677915

IUPAC(Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid
SMILESCOc1cc(/C=C2\CCn3c2nc2cc(NC(=O)/C(Cl)=C(/Cl)C(=O)O)ccc2c3=O)cc(OC)c1OC
InChIInChI=1S/C25H21Cl2N3O7/c1-35-17-9-12(10-18(36-2)21(17)37-3)8-13-6-7-30-22(13)29-16-11-14(4-5-15(16)24(30)32)28-23(31)19(26)20(27)25(33)34/h4-5,8-11H,6-7H2,1-3H3,(H,28,31)(H,33,34)/b13-8+,20-19-
InChIKeyLHCRDECCWKXUSK-XOXUYICPSA-N
MW546.36 g/mol
LogP4.08
Rot. Bonds7

About (Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid

(Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid (PubChem CID 88677915) has the molecular formula C25H21Cl2N3O7 and a molecular weight of 546.36 g/mol. Its IUPAC name is (Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid
PubChem CID88677915
Molecular FormulaC25H21Cl2N3O7
Molecular Weight546.36 g/mol
Exact Mass545.08
IUPAC Name(Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid
SMILESCOc1cc(/C=C2\CCn3c2nc2cc(NC(=O)/C(Cl)=C(/Cl)C(=O)O)ccc2c3=O)cc(OC)c1OC
InChIInChI=1S/C25H21Cl2N3O7/c1-35-17-9-12(10-18(36-2)21(17)37-3)8-13-6-7-30-22(13)29-16-11-14(4-5-15(16)24(30)32)28-23(31)19(26)20(27)25(33)34/h4-5,8-11H,6-7H2,1-3H3,(H,28,31)(H,33,34)/b13-8+,20-19-
InChIKeyLHCRDECCWKXUSK-XOXUYICPSA-N
XLogP4.08
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.36
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid?
The IUPAC name of (Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid (CID 88677915) is (Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid?
The canonical SMILES for (Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid is COc1cc(/C=C2\CCn3c2nc2cc(NC(=O)/C(Cl)=C(/Cl)C(=O)O)ccc2c3=O)cc(OC)c1OC.
What is the InChIKey of (Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid?
The InChIKey is LHCRDECCWKXUSK-XOXUYICPSA-N. The full InChI is InChI=1S/C25H21Cl2N3O7/c1-35-17-9-12(10-18(36-2)21(17)37-3)8-13-6-7-30-22(13)29-16-11-14(4-5-15(16)24(30)32)28-23(31)19(26)20(27)25(33)34/h4-5,8-11H,6-7H2,1-3H3,(H,28,31)(H,33,34)/b13-8+,20-19-.
What are the key properties of (Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid?
(Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid has a molecular weight of 546.36 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid is sourced from PubChem (CID 88677915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).