(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride

C24H32ClNO4 — CID 6437861

IUPAC(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride
SMILESCCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC.Cl
InChIInChI=1S/C24H31NO4.ClH/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20;/h9-10,13-16,25H,5-8,11-12H2,1-4H3;1H/b20-13-;
InChIKeyJBFLYOLJRKJYNV-MASIZSFYSA-N
MW433.98 g/mol
LogP5.35
Rot. Bonds9

About (1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride

(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride (PubChem CID 6437861) has the molecular formula C24H32ClNO4 and a molecular weight of 433.98 g/mol. Its IUPAC name is (1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride
PubChem CID6437861
Molecular FormulaC24H32ClNO4
Molecular Weight433.98 g/mol
Exact Mass433.20
IUPAC Name(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride
SMILESCCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC.Cl
InChIInChI=1S/C24H31NO4.ClH/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20;/h9-10,13-16,25H,5-8,11-12H2,1-4H3;1H/b20-13-;
InChIKeyJBFLYOLJRKJYNV-MASIZSFYSA-N
XLogP5.35
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride?
The IUPAC name of (1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride (CID 6437861) is (1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride.
What is the SMILES notation for (1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride?
The canonical SMILES for (1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride is CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC.Cl.
What is the InChIKey of (1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride?
The InChIKey is JBFLYOLJRKJYNV-MASIZSFYSA-N. The full InChI is InChI=1S/C24H31NO4.ClH/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20;/h9-10,13-16,25H,5-8,11-12H2,1-4H3;1H/b20-13-;.
What are the key properties of (1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride?
(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride has a molecular weight of 433.98 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline;hydrochloride is sourced from PubChem (CID 6437861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).