(E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one

C19H19NO3 — CID 71545834

IUPAC(E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCC1(C)CCc2cc(C(=O)/C=C/c3cccnc3)c(O)cc2O1
InChIInChI=1S/C19H19NO3/c1-19(2)8-7-14-10-15(17(22)11-18(14)23-19)16(21)6-5-13-4-3-9-20-12-13/h3-6,9-12,22H,7-8H2,1-2H3/b6-5+
InChIKeyQACJOQDEBQPAHS-AATRIKPKSA-N
MW309.37 g/mol
LogP3.79
Rot. Bonds3

About (E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one

(E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 71545834) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one
PubChem CID71545834
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCC1(C)CCc2cc(C(=O)/C=C/c3cccnc3)c(O)cc2O1
InChIInChI=1S/C19H19NO3/c1-19(2)8-7-14-10-15(17(22)11-18(14)23-19)16(21)6-5-13-4-3-9-20-12-13/h3-6,9-12,22H,7-8H2,1-2H3/b6-5+
InChIKeyQACJOQDEBQPAHS-AATRIKPKSA-N
XLogP3.79
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(benzyloxy)-3-phenyl-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 10026826
7-hydroxy-3-(4-methoxyphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 10069029
7-hydroxy-3-(4-hydroxyphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 10317448
7-Methoxy-3-phenyl-2-[(4-pyridylmethyl)thio]-4H-1-benzopyran-4-one
CID 11153057
7-Hydroxy-3-phenyl-2-[(4-pyridylmethyl)thio]-4h-1-benzopyran-4-one
CID 11164320
7-Methoxy-3-phenyl-2-[(3-pyridylmethyl)thio]-4h-1-benzopyran-4-one
CID 11164739
7-methoxy-3-(4-methylphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 11176755
3-(4-Methoxyphenyl)-7-(phenylmethoxy)-2-[(4-pyridylmethyl)thio]4H-1-benzopyran-4-one
CID 11179136
7-methoxy-3-(4-methoxyphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 11246736
7-Hydroxy-3-phenyl-2-[(3-pyridylmethyl)thio]-4h-1-benzopyran-4-one
CID 11417114
1-(2,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5720628
Dilmefone
CID 6445006

Frequently Asked Questions

What is the IUPAC name of (E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one (CID 71545834) is (E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one is CC1(C)CCc2cc(C(=O)/C=C/c3cccnc3)c(O)cc2O1.
What is the InChIKey of (E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is QACJOQDEBQPAHS-AATRIKPKSA-N. The full InChI is InChI=1S/C19H19NO3/c1-19(2)8-7-14-10-15(17(22)11-18(14)23-19)16(21)6-5-13-4-3-9-20-12-13/h3-6,9-12,22H,7-8H2,1-2H3/b6-5+.
What are the key properties of (E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 309.37 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 71545834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).