(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide

C21H18N2O5 — CID 139202974

IUPAC(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
InChIInChI=1S/C15H12O4.C6H6N2O/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19;7-6(9)5-2-1-3-8-4-5/h1-9,16-17,19H;1-4H,(H2,7,9)/b8-3+;
InChIKeyWVTHYIZYXHNSQQ-DCDCITSCSA-N
MW378.38 g/mol
LogP2.88
Rot. Bonds4

About (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide

(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide (PubChem CID 139202974) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide.

Molecular Properties

Compound Name(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide
PubChem CID139202974
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
InChIInChI=1S/C15H12O4.C6H6N2O/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19;7-6(9)5-2-1-3-8-4-5/h1-9,16-17,19H;1-4H,(H2,7,9)/b8-3+;
InChIKeyWVTHYIZYXHNSQQ-DCDCITSCSA-N
XLogP2.88
TPSA133.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide?
The IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide (CID 139202974) is (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide.
What is the SMILES notation for (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide?
The canonical SMILES for (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide is NC(=O)c1cccnc1.O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O.
What is the InChIKey of (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide?
The InChIKey is WVTHYIZYXHNSQQ-DCDCITSCSA-N. The full InChI is InChI=1S/C15H12O4.C6H6N2O/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19;7-6(9)5-2-1-3-8-4-5/h1-9,16-17,19H;1-4H,(H2,7,9)/b8-3+;.
What are the key properties of (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide?
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide has a molecular weight of 378.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one;pyridine-3-carboxamide is sourced from PubChem (CID 139202974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).