(5Z)-5-[[3-(2,2-difluoroethoxy)phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol

C29H27F2NO4 — CID 11340817

About (5Z)-5-[[3-(2,2-difluoroethoxy)phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol

(5Z)-5-[[3-(2,2-difluoroethoxy)phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol (PubChem CID 11340817) has the molecular formula C29H27F2NO4 and a molecular weight of 491.53 g/mol. Its IUPAC name is (5Z)-5-[[3-(2,2-difluoroethoxy)phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(2,2-difluoroethoxy)phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
• PubChem CID: 11340817
• Molecular Formula: C29H27F2NO4
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.19
• IUPAC Name: (5Z)-5-[[3-(2,2-difluoroethoxy)phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
• SMILES: COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(OCC(F)F)c1)O2)C(C)=CC(C)(C)N3
• InChI: InChI=1S/C29H27F2NO4/c1-16-14-29(2,3)32-20-9-8-19-26(25(16)20)23(36-22-11-10-21(33)28(34-4)27(19)22)13-17-6-5-7-18(12-17)35-15-24(30)31/h5-14,24,32-33H,15H2,1-4H3/b23-13-
• InChIKey: SQBWTEBTECKLKB-QRVIBDJDSA-N
• XLogP: 7.21
• TPSA: 59.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(2,2-difluoroethoxy)phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?

The IUPAC name of (5Z)-5-[[3-(2,2-difluoroethoxy)phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol (CID 11340817) is (5Z)-5-[[3-(2,2-difluoroethoxy)phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol.

What is the SMILES notation for (5Z)-5-[[3-(2,2-difluoroethoxy)phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?

The canonical SMILES for (5Z)-5-[[3-(2,2-difluoroethoxy)phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol is COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(OCC(F)F)c1)O2)C(C)=CC(C)(C)N3.

What is the InChIKey of (5Z)-5-[[3-(2,2-difluoroethoxy)phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?

The InChIKey is SQBWTEBTECKLKB-QRVIBDJDSA-N. The full InChI is InChI=1S/C29H27F2NO4/c1-16-14-29(2,3)32-20-9-8-19-26(25(16)20)23(36-22-11-10-21(33)28(34-4)27(19)22)13-17-6-5-7-18(12-17)35-15-24(30)31/h5-14,24,32-33H,15H2,1-4H3/b23-13-.

What are the key properties of (5Z)-5-[[3-(2,2-difluoroethoxy)phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?

(5Z)-5-[[3-(2,2-difluoroethoxy)phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol has a molecular weight of 491.53 g/mol, XLogP of 7.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(2,2-difluoroethoxy)phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol is sourced from PubChem (CID 11340817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).