4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one

C23H18O7 — CID 52937586

IUPAC4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one
SMILESO=C1CC(c2ccc(O)c(O)c2)c2c(/C=C/c3ccc(O)c(O)c3)cc(O)cc2O1
InChIInChI=1S/C23H18O7/c24-15-8-14(3-1-12-2-5-17(25)19(27)7-12)23-16(11-22(29)30-21(23)10-15)13-4-6-18(26)20(28)9-13/h1-10,16,24-28H,11H2/b3-1+
InChIKeyFZLVIDOBFARVQT-HNQUOIGGSA-N
MW406.39 g/mol
LogP3.83
Rot. Bonds3

About 4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one

4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one (PubChem CID 52937586) has the molecular formula C23H18O7 and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one
PubChem CID52937586
Molecular FormulaC23H18O7
Molecular Weight406.39 g/mol
Exact Mass406.11
IUPAC Name4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one
SMILESO=C1CC(c2ccc(O)c(O)c2)c2c(/C=C/c3ccc(O)c(O)c3)cc(O)cc2O1
InChIInChI=1S/C23H18O7/c24-15-8-14(3-1-12-2-5-17(25)19(27)7-12)23-16(11-22(29)30-21(23)10-15)13-4-6-18(26)20(28)9-13/h1-10,16,24-28H,11H2/b3-1+
InChIKeyFZLVIDOBFARVQT-HNQUOIGGSA-N
XLogP3.83
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[2-(4-hydroxyphenyl)ethenyl]-3,4-dihydrochromen-2-one
CID 75954573
4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methyl-3,4-dihydrochromen-2-one
CID 166157634
4-[2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol
CID 6321060
(4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one
CID 160618933
5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 11460348
4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
CID 6321058
(2R,3R,4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dihydroxyphenyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
CID 162901895
(2S,3S,10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one
CID 162905454
(4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one
CID 121484594
(4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one
CID 74538952
(4S)-4-(3-chloro-4-hydroxyphenyl)-7-methyl-4,6-dihydro-3H-pyrano[3,2-c]pyridine-2,5-dione
CID 97045790
(4S)-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 71533318

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one?
The IUPAC name of 4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one (CID 52937586) is 4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one.
What is the SMILES notation for 4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one?
The canonical SMILES for 4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one is O=C1CC(c2ccc(O)c(O)c2)c2c(/C=C/c3ccc(O)c(O)c3)cc(O)cc2O1.
What is the InChIKey of 4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one?
The InChIKey is FZLVIDOBFARVQT-HNQUOIGGSA-N. The full InChI is InChI=1S/C23H18O7/c24-15-8-14(3-1-12-2-5-17(25)19(27)7-12)23-16(11-22(29)30-21(23)10-15)13-4-6-18(26)20(28)9-13/h1-10,16,24-28H,11H2/b3-1+.
What are the key properties of 4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one?
4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one has a molecular weight of 406.39 g/mol, XLogP of 3.83, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one is sourced from PubChem (CID 52937586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).