2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one

C19H18O4 — CID 126963599

IUPAC2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one
SMILESCC(=O)CC(c1ccccc1)C1C(=O)c2ccccc2OC1O
InChIInChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,17,19,22H,11H2,1H3
InChIKeyXWFNHCVKXMIDNR-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.96
Rot. Bonds4

About 2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one

2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one (PubChem CID 126963599) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one
PubChem CID126963599
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one
SMILESCC(=O)CC(c1ccccc1)C1C(=O)c2ccccc2OC1O
InChIInChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,17,19,22H,11H2,1H3
InChIKeyXWFNHCVKXMIDNR-UHFFFAOYSA-N
XLogP2.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one (CID 126963599) is 2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one is CC(=O)CC(c1ccccc1)C1C(=O)c2ccccc2OC1O.
What is the InChIKey of 2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one?
The InChIKey is XWFNHCVKXMIDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,17,19,22H,11H2,1H3.
What are the key properties of 2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one?
2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one has a molecular weight of 310.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 126963599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).