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

C34H32FNO4 — CID 143098331

IUPAC(5Z)-5-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienoxy]phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
SMILESC/C=C\C(F)=C/C=C/Oc1cccc(/C=C2\Oc3ccc(O)c(OC)c3-c3ccc4c(c32)C(C)=CC(C)(C)N4)c1
InChIInChI=1S/C34H32FNO4/c1-6-9-23(35)11-8-17-39-24-12-7-10-22(18-24)19-29-31-25(32-28(40-29)16-15-27(37)33(32)38-5)13-14-26-30(31)21(2)20-34(3,4)36-26/h6-20,36-37H,1-5H3/b9-6-,17-8+,23-11+,29-19-
InChIKeyMHAYYMUUTOVMTE-VSRLGKLOSA-N
MW537.63 g/mol
LogP8.89
Rot. Bonds6

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

(5Z)-5-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienoxy]phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol (PubChem CID 143098331) has the molecular formula C34H32FNO4 and a molecular weight of 537.63 g/mol. Its IUPAC name is (5Z)-5-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienoxy]phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol.

Molecular Properties

Compound Name(5Z)-5-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienoxy]phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
PubChem CID143098331
Molecular FormulaC34H32FNO4
Molecular Weight537.63 g/mol
Exact Mass537.23
IUPAC Name(5Z)-5-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienoxy]phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
SMILESC/C=C\C(F)=C/C=C/Oc1cccc(/C=C2\Oc3ccc(O)c(OC)c3-c3ccc4c(c32)C(C)=CC(C)(C)N4)c1
InChIInChI=1S/C34H32FNO4/c1-6-9-23(35)11-8-17-39-24-12-7-10-22(18-24)19-29-31-25(32-28(40-29)16-15-27(37)33(32)38-5)13-14-26-30(31)21(2)20-34(3,4)36-26/h6-20,36-37H,1-5H3/b9-6-,17-8+,23-11+,29-19-
InChIKeyMHAYYMUUTOVMTE-VSRLGKLOSA-N
XLogP8.89
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienoxy]phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?
The IUPAC name of (5Z)-5-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienoxy]phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol (CID 143098331) is (5Z)-5-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienoxy]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-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienoxy]phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?
The canonical SMILES for (5Z)-5-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienoxy]phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol is C/C=C\C(F)=C/C=C/Oc1cccc(/C=C2\Oc3ccc(O)c(OC)c3-c3ccc4c(c32)C(C)=CC(C)(C)N4)c1.
What is the InChIKey of (5Z)-5-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienoxy]phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?
The InChIKey is MHAYYMUUTOVMTE-VSRLGKLOSA-N. The full InChI is InChI=1S/C34H32FNO4/c1-6-9-23(35)11-8-17-39-24-12-7-10-22(18-24)19-29-31-25(32-28(40-29)16-15-27(37)33(32)38-5)13-14-26-30(31)21(2)20-34(3,4)36-26/h6-20,36-37H,1-5H3/b9-6-,17-8+,23-11+,29-19-.
What are the key properties of (5Z)-5-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienoxy]phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?
(5Z)-5-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienoxy]phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol has a molecular weight of 537.63 g/mol, XLogP of 8.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienoxy]phenyl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol is sourced from PubChem (CID 143098331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).