chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

C28H22O6 — CID 87887550

IUPACchromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
SMILESCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.O=c1ccc2ccccc2o1
InChIInChI=1S/C19H16O4.C9H6O2/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;10-9-6-5-7-3-1-2-4-8(7)11-9/h2-10,15,21H,11H2,1H3;1-6H
InChIKeyBAUNWTWNMPCQRC-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.40
Rot. Bonds4

About chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (PubChem CID 87887550) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one.

Molecular Properties

Compound Namechromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
PubChem CID87887550
Molecular FormulaC28H22O6
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Namechromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
SMILESCC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.O=c1ccc2ccccc2o1
InChIInChI=1S/C19H16O4.C9H6O2/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;10-9-6-5-7-3-1-2-4-8(7)11-9/h2-10,15,21H,11H2,1H3;1-6H
InChIKeyBAUNWTWNMPCQRC-UHFFFAOYSA-N
XLogP5.40
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The IUPAC name of chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (CID 87887550) is chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one.
What is the SMILES notation for chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The canonical SMILES for chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.O=c1ccc2ccccc2o1.
What is the InChIKey of chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
The InChIKey is BAUNWTWNMPCQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4.C9H6O2/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;10-9-6-5-7-3-1-2-4-8(7)11-9/h2-10,15,21H,11H2,1H3;1-6H.
What are the key properties of chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?
chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one has a molecular weight of 454.48 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is sourced from PubChem (CID 87887550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).