2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol

C23H21NO5 — CID 163757250

IUPAC2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol
SMILESOc1ccc(C2Nc3c(/C=C/c4ccccc4)c(O)cc(O)c3CC2O)cc1O
InChIInChI=1S/C23H21NO5/c25-17-9-7-14(10-20(17)28)22-21(29)11-16-19(27)12-18(26)15(23(16)24-22)8-6-13-4-2-1-3-5-13/h1-10,12,21-22,24-29H,11H2/b8-6+
InChIKeyLVDKZOKOFZHFGS-SOFGYWHQSA-N
MW391.42 g/mol
LogP3.75
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol

2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol (PubChem CID 163757250) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol
PubChem CID163757250
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol
SMILESOc1ccc(C2Nc3c(/C=C/c4ccccc4)c(O)cc(O)c3CC2O)cc1O
InChIInChI=1S/C23H21NO5/c25-17-9-7-14(10-20(17)28)22-21(29)11-16-19(27)12-18(26)15(23(16)24-22)8-6-13-4-2-1-3-5-13/h1-10,12,21-22,24-29H,11H2/b8-6+
InChIKeyLVDKZOKOFZHFGS-SOFGYWHQSA-N
XLogP3.75
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 53.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one
CID 163086598
[5,7-dihydroxy-8-[(E)-2-phenylethenyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 163740040
4-(2,3-dihydro-1H-benzimidazol-2-yl)benzene-1,2-diol
CID 134822157
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
(6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
CID 162862077
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 102360730
(3R)-2,2-dimethyl-7-[(E)-2-phenylethenyl]-3,4-dihydrochromene-3,5-diol
CID 163193809
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
butanedioic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175541834
butanedioic acid;bis((2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol)
CID 175541831
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
CID 172791684
CID 172791684

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol (CID 163757250) is 2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol is Oc1ccc(C2Nc3c(/C=C/c4ccccc4)c(O)cc(O)c3CC2O)cc1O.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol?
The InChIKey is LVDKZOKOFZHFGS-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H21NO5/c25-17-9-7-14(10-20(17)28)22-21(29)11-16-19(27)12-18(26)15(23(16)24-22)8-6-13-4-2-1-3-5-13/h1-10,12,21-22,24-29H,11H2/b8-6+.
What are the key properties of 2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol?
2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol has a molecular weight of 391.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol is sourced from PubChem (CID 163757250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).