(Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid

C23H16FNO5 — CID 70430370

About (Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 70430370) has the molecular formula C23H16FNO5 and a molecular weight of 405.38 g/mol. Its IUPAC name is (Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid
• PubChem CID: 70430370
• Molecular Formula: C23H16FNO5
• Molecular Weight: 405.38 g/mol
• Exact Mass: 405.10
• IUPAC Name: (Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid
• SMILES: O=C(O)/C=C\C(=O)Nc1ccc2c(=O)c3c(oc2c1)/C(=C/c1ccc(F)cc1)CC3
• InChI: InChI=1S/C23H16FNO5/c24-15-4-1-13(2-5-15)11-14-3-7-18-22(29)17-8-6-16(12-19(17)30-23(14)18)25-20(26)9-10-21(27)28/h1-2,4-6,8-12H,3,7H2,(H,25,26)(H,27,28)/b10-9-,14-11+
• InChIKey: SQFASWJGECAIOI-TVFNDYRWSA-N
• XLogP: 4.00
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.38
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid (CID 70430370) is (Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc2c(=O)c3c(oc2c1)/C(=C/c1ccc(F)cc1)CC3.

What is the InChIKey of (Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid?

The InChIKey is SQFASWJGECAIOI-TVFNDYRWSA-N. The full InChI is InChI=1S/C23H16FNO5/c24-15-4-1-13(2-5-15)11-14-3-7-18-22(29)17-8-6-16(12-19(17)30-23(14)18)25-20(26)9-10-21(27)28/h1-2,4-6,8-12H,3,7H2,(H,25,26)(H,27,28)/b10-9-,14-11+.

What are the key properties of (Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid?

(Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 405.38 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 70430370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).