2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde

C19H19NO4 — CID 163104727

IUPAC2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde
SMILESCC(=CCO)C1Oc2[nH]cc(-c3ccccc3)c(=O)c2C1(C)C=O
InChIInChI=1S/C19H19NO4/c1-12(8-9-21)17-19(2,11-22)15-16(23)14(10-20-18(15)24-17)13-6-4-3-5-7-13/h3-8,10-11,17,21H,9H2,1-2H3,(H,20,23)
InChIKeyKKYNFPYTLOXXDI-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.20
Rot. Bonds4

About 2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde

2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde (PubChem CID 163104727) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde
PubChem CID163104727
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde
SMILESCC(=CCO)C1Oc2[nH]cc(-c3ccccc3)c(=O)c2C1(C)C=O
InChIInChI=1S/C19H19NO4/c1-12(8-9-21)17-19(2,11-22)15-16(23)14(10-20-18(15)24-17)13-6-4-3-5-7-13/h3-8,10-11,17,21H,9H2,1-2H3,(H,20,23)
InChIKeyKKYNFPYTLOXXDI-UHFFFAOYSA-N
XLogP2.20
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one
CID 139588610
(2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one
CID 163000507
2-(6-oxo-5-phenyl-1H-pyridin-3-yl)acetic acid
CID 131870509
(2S,3R,6S)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
CID 146683006
2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde
CID 171591221
(4S)-4-methyl-4-(3-methylbut-2-enyl)-2-phenyl-1,3-oxazol-5-one
CID 100997260
2,2-dimethyl-8-phenyl-6H-pyrano[3,2-c]pyridin-5-one
CID 162658070
(5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one
CID 177480807
(2R,3S,6R)-6-(hydroxymethyl)-3,4-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
CID 146683002
(4S)-4-methyl-2-phenyl-4-[(Z)-3-phenylbut-2-enyl]-1,3-oxazol-5-one
CID 100997269
7-methyl-3-phenyl-1H-quinolin-4-one
CID 59110346
3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one
CID 54682865

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde?
The IUPAC name of 2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde (CID 163104727) is 2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde?
The canonical SMILES for 2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde is CC(=CCO)C1Oc2[nH]cc(-c3ccccc3)c(=O)c2C1(C)C=O.
What is the InChIKey of 2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde?
The InChIKey is KKYNFPYTLOXXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12(8-9-21)17-19(2,11-22)15-16(23)14(10-20-18(15)24-17)13-6-4-3-5-7-13/h3-8,10-11,17,21H,9H2,1-2H3,(H,20,23).
What are the key properties of 2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde?
2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 325.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 163104727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).