(E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one

C22H16N2O4 — CID 56968155

IUPAC(E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)c1cc(C(=O)/C=C/c2ccccn2)c(O)cc1O
InChIInChI=1S/C22H16N2O4/c25-19(9-7-15-5-1-3-11-23-15)17-13-18(22(28)14-21(17)27)20(26)10-8-16-6-2-4-12-24-16/h1-14,27-28H/b9-7+,10-8+
InChIKeyMJGUEPAOICKWHW-FIFLTTCUSA-N
MW372.38 g/mol
LogP3.68
Rot. Bonds6

About (E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one

(E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 56968155) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is (E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one
PubChem CID56968155
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name(E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)c1cc(C(=O)/C=C/c2ccccn2)c(O)cc1O
InChIInChI=1S/C22H16N2O4/c25-19(9-7-15-5-1-3-11-23-15)17-13-18(22(28)14-21(17)27)20(26)10-8-16-6-2-4-12-24-16/h1-14,27-28H/b9-7+,10-8+
InChIKeyMJGUEPAOICKWHW-FIFLTTCUSA-N
XLogP3.68
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CA standard inhibitor, 2
CID 19564789
1-(2,4-Dihydroxyphenyl)-3-(pyridin-4-yl)propenone (6)
CID 10657726
1-(2-Hydroxy-4-methoxyphenyl)-3-(2-pyridinyl)-1-propanone
CID 49869549
1-(2-Hydroxy-4-(2-methylpropoxy)phenyl)-3-(2-pyridinyl)-1-propanone
CID 49869550
7-Hydroxy-2-methyl-6-propyl-3-(2-pyridinyl)-1-benzopyran-4-one
CID 5413051
N-ethyl-2,4-dihydroxy-5-propan-2-yl-N-pyridin-4-ylbenzamide
CID 146316388
2,4-dihydroxy-5-propan-2-yl-N-propyl-N-pyridin-4-ylbenzamide
CID 146316420
2,4-dihydroxy-5-propan-2-yl-N-propyl-N-pyridin-3-ylbenzamide
CID 146316429
N-ethyl-2,4-dihydroxy-5-propan-2-yl-N-pyridin-3-ylbenzamide
CID 146316488
2,4-dihydroxy-N,5-di(propan-2-yl)-N-pyridin-4-ylbenzamide
CID 146316542
2,4-dihydroxy-N,5-di(propan-2-yl)-N-pyridin-3-ylbenzamide
CID 146316568
1-(2-Hydroxyphenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 241787

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one (CID 56968155) is (E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one is O=C(/C=C/c1ccccn1)c1cc(C(=O)/C=C/c2ccccn2)c(O)cc1O.
What is the InChIKey of (E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one?
The InChIKey is MJGUEPAOICKWHW-FIFLTTCUSA-N. The full InChI is InChI=1S/C22H16N2O4/c25-19(9-7-15-5-1-3-11-23-15)17-13-18(22(28)14-21(17)27)20(26)10-8-16-6-2-4-12-24-16/h1-14,27-28H/b9-7+,10-8+.
What are the key properties of (E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one?
(E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 372.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-dihydroxy-5-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 56968155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).