(E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one

C18H13NO3 — CID 164627640

IUPAC(E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccccc2n1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H13NO3/c20-16(13-6-9-17(21)18(22)11-13)10-8-14-7-5-12-3-1-2-4-15(12)19-14/h1-11,21-22H/b10-8+
InChIKeyJLUDNSJANABYSQ-CSKARUKUSA-N
MW291.31 g/mol
LogP3.54
Rot. Bonds3

About (E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one

(E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one (PubChem CID 164627640) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is (E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one
PubChem CID164627640
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name(E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccccc2n1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H13NO3/c20-16(13-6-9-17(21)18(22)11-13)10-8-14-7-5-12-3-1-2-4-15(12)19-14/h1-11,21-22H/b10-8+
InChIKeyJLUDNSJANABYSQ-CSKARUKUSA-N
XLogP3.54
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one (CID 164627640) is (E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one is O=C(/C=C/c1ccc2ccccc2n1)c1ccc(O)c(O)c1.
What is the InChIKey of (E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one?
The InChIKey is JLUDNSJANABYSQ-CSKARUKUSA-N. The full InChI is InChI=1S/C18H13NO3/c20-16(13-6-9-17(21)18(22)11-13)10-8-14-7-5-12-3-1-2-4-15(12)19-14/h1-11,21-22H/b10-8+.
What are the key properties of (E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one?
(E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one has a molecular weight of 291.31 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydroxyphenyl)-3-quinolin-2-ylprop-2-en-1-one is sourced from PubChem (CID 164627640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).