5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione

C26H17NO5 — CID 123749929

IUPAC5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione
SMILESO=C1c2ccc(/C=C/c3ccc(O)c(O)c3)cc2C(=O)C1c1nc2ccccc2cc1O
InChIInChI=1S/C26H17NO5/c28-20-10-8-15(12-21(20)29)6-5-14-7-9-17-18(11-14)26(32)23(25(17)31)24-22(30)13-16-3-1-2-4-19(16)27-24/h1-13,23,28-30H/b6-5+
InChIKeyMZNSRFOMWYMDRN-AATRIKPKSA-N
MW423.42 g/mol
LogP4.68
Rot. Bonds3

About 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione

5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione (PubChem CID 123749929) has the molecular formula C26H17NO5 and a molecular weight of 423.42 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione.

Molecular Properties

Compound Name5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione
PubChem CID123749929
Molecular FormulaC26H17NO5
Molecular Weight423.42 g/mol
Exact Mass423.11
IUPAC Name5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione
SMILESO=C1c2ccc(/C=C/c3ccc(O)c(O)c3)cc2C(=O)C1c1nc2ccccc2cc1O
InChIInChI=1S/C26H17NO5/c28-20-10-8-15(12-21(20)29)6-5-14-7-9-17-18(11-14)26(32)23(25(17)31)24-22(30)13-16-3-1-2-4-19(16)27-24/h1-13,23,28-30H/b6-5+
InChIKeyMZNSRFOMWYMDRN-AATRIKPKSA-N
XLogP4.68
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate
CID 162207629
2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)indene-1,3-dione
CID 20695798
2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate
CID 162207632
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
4-[2-(4-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54294164
4-[2-(2-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54133293
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one
CID 135544846
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 135549536
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-methylphenyl)quinazolin-4-one
CID 2880218
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-6-carboxylic acid
CID 135432892
3-hydroxy-2-(3-hydroxyquinolin-2-yl)-3a,7a-dihydroinden-1-one
CID 136629638
5-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2,3-triol
CID 143585008

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione?
The IUPAC name of 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione (CID 123749929) is 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione.
What is the SMILES notation for 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione?
The canonical SMILES for 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione is O=C1c2ccc(/C=C/c3ccc(O)c(O)c3)cc2C(=O)C1c1nc2ccccc2cc1O.
What is the InChIKey of 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione?
The InChIKey is MZNSRFOMWYMDRN-AATRIKPKSA-N. The full InChI is InChI=1S/C26H17NO5/c28-20-10-8-15(12-21(20)29)6-5-14-7-9-17-18(11-14)26(32)23(25(17)31)24-22(30)13-16-3-1-2-4-19(16)27-24/h1-13,23,28-30H/b6-5+.
What are the key properties of 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione?
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione has a molecular weight of 423.42 g/mol, XLogP of 4.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-(3-hydroxyquinolin-2-yl)indene-1,3-dione is sourced from PubChem (CID 123749929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).