1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione

C18H17NO3 — CID 78322586

IUPAC1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCC2)c1ccncc1
InChIInChI=1S/C18H17NO3/c20-16(13-7-9-19-10-8-13)5-6-17(21)15-4-3-14-2-1-11-22-18(14)12-15/h3-4,7-10,12H,1-2,5-6,11H2
InChIKeyBLEAMKCRARUDIR-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.25
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione

1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione (PubChem CID 78322586) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione
PubChem CID78322586
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCC2)c1ccncc1
InChIInChI=1S/C18H17NO3/c20-16(13-7-9-19-10-8-13)5-6-17(21)15-4-3-14-2-1-11-22-18(14)12-15/h3-4,7-10,12H,1-2,5-6,11H2
InChIKeyBLEAMKCRARUDIR-UHFFFAOYSA-N
XLogP3.25
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78323206
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylpropan-1-one
CID 105094185
1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 90354576
1-(3,4-dihydro-2H-chromen-6-yl)pentan-1-one
CID 61027347
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 51193915
1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363467
1-(3,4-dihydro-2H-chromen-6-yl)-3-(methylamino)propan-1-one
CID 82493834
[3-(3,4-dihydro-2H-chromen-6-yl)-3-oxopropyl]-dimethylazanium
CID 7214406
N-(3,4-dihydro-2H-chromen-6-yl)pyridine-4-carboxamide
CID 110726182
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 10352535
1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 90355177
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione (CID 78322586) is 1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)OCCC2)c1ccncc1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione?
The InChIKey is BLEAMKCRARUDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c20-16(13-7-9-19-10-8-13)5-6-17(21)15-4-3-14-2-1-11-22-18(14)12-15/h3-4,7-10,12H,1-2,5-6,11H2.
What are the key properties of 1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione?
1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione has a molecular weight of 295.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione is sourced from PubChem (CID 78322586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).