7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one

C22H21NO4 — CID 170181649

IUPAC7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one
SMILESC=C(/C=C\C=C(/C)O)[C@H](Oc1ccc2c(c1)OCCC2=O)c1ccncc1
InChIInChI=1S/C22H21NO4/c1-15(4-3-5-16(2)24)22(17-8-11-23-12-9-17)27-18-6-7-19-20(25)10-13-26-21(19)14-18/h3-9,11-12,14,22,24H,1,10,13H2,2H3/b4-3-,16-5+/t22-/m0/s1
InChIKeyAPEYNRSWZAUABV-WRDPSWEXSA-N
MW363.41 g/mol
LogP4.74
Rot. Bonds6

About 7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one

7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one (PubChem CID 170181649) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one
PubChem CID170181649
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one
SMILESC=C(/C=C\C=C(/C)O)[C@H](Oc1ccc2c(c1)OCCC2=O)c1ccncc1
InChIInChI=1S/C22H21NO4/c1-15(4-3-5-16(2)24)22(17-8-11-23-12-9-17)27-18-6-7-19-20(25)10-13-26-21(19)14-18/h3-9,11-12,14,22,24H,1,10,13H2,2H3/b4-3-,16-5+/t22-/m0/s1
InChIKeyAPEYNRSWZAUABV-WRDPSWEXSA-N
XLogP4.74
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-[(4-methoxyphenyl)-pyridin-4-ylmethoxy]-2,3-dihydrochromen-4-one
CID 156870805
(4-oxo-2,3-dihydrochromen-7-yl) acetate
CID 3498336
6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one
CID 163987759
7-[[4-[(4-methoxyphenyl)methoxy]phenyl]-pyridin-4-ylmethoxy]-2,3-dihydrochromen-4-one
CID 156870991
4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]naphthalene-1-carboxamide
CID 156870979
6-(3-oxobutan-2-yloxy)-1-benzofuran-3-one
CID 62033452
4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid
CID 142606333
4-[(R)-(6-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
CID 175856798
4-[(R)-(3-fluoro-4-pyridinyl)-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile
CID 175856874
(3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid
CID 103547942
4-[(S)-[(3R)-3-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxy-pyridin-4-ylmethyl]benzamide
CID 156871240
4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
CID 175856879

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one?
The IUPAC name of 7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one (CID 170181649) is 7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one is C=C(/C=C\C=C(/C)O)[C@H](Oc1ccc2c(c1)OCCC2=O)c1ccncc1.
What is the InChIKey of 7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one?
The InChIKey is APEYNRSWZAUABV-WRDPSWEXSA-N. The full InChI is InChI=1S/C22H21NO4/c1-15(4-3-5-16(2)24)22(17-8-11-23-12-9-17)27-18-6-7-19-20(25)10-13-26-21(19)14-18/h3-9,11-12,14,22,24H,1,10,13H2,2H3/b4-3-,16-5+/t22-/m0/s1.
What are the key properties of 7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one?
7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one has a molecular weight of 363.41 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 170181649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).