(2Z,9S)-9-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C34H31NO8 — CID 125429463

About (2Z,9S)-9-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

(2Z,9S)-9-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 125429463) has the molecular formula C34H31NO8 and a molecular weight of 581.62 g/mol. Its IUPAC name is (2Z,9S)-9-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

• Compound Name: (2Z,9S)-9-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• PubChem CID: 125429463
• Molecular Formula: C34H31NO8
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.20
• IUPAC Name: (2Z,9S)-9-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• SMILES: COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2cc4ccccc4n(CC(C)C)c2=O)CC(=O)O3)C1=O
• InChI: InChI=1S/C34H31NO8/c1-18(2)17-35-24-9-7-6-8-19(24)12-23(34(35)38)22-15-30(36)42-25-11-10-21-32(37)29(43-33(21)31(22)25)14-20-13-27(40-4)28(41-5)16-26(20)39-3/h6-14,16,18,22H,15,17H2,1-5H3/b29-14-/t22-/m1/s1
• InChIKey: ZKARTISLXUCXII-WGJSBGIVSA-N
• XLogP: 5.74
• TPSA: 102.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,9S)-9-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The IUPAC name of (2Z,9S)-9-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 125429463) is (2Z,9S)-9-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

What is the SMILES notation for (2Z,9S)-9-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The canonical SMILES for (2Z,9S)-9-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2cc4ccccc4n(CC(C)C)c2=O)CC(=O)O3)C1=O.

What is the InChIKey of (2Z,9S)-9-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The InChIKey is ZKARTISLXUCXII-WGJSBGIVSA-N. The full InChI is InChI=1S/C34H31NO8/c1-18(2)17-35-24-9-7-6-8-19(24)12-23(34(35)38)22-15-30(36)42-25-11-10-21-32(37)29(43-33(21)31(22)25)14-20-13-27(40-4)28(41-5)16-26(20)39-3/h6-14,16,18,22H,15,17H2,1-5H3/b29-14-/t22-/m1/s1.

What are the key properties of (2Z,9S)-9-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

(2Z,9S)-9-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 581.62 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,9S)-9-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 125429463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).