5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one

C20H18O4 — CID 167993314

IUPAC5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one
SMILESCC(C)/C=C/c1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIInChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-12,21,23H,1-2H3/b9-8+
InChIKeyQRMFRNMTWYJJAO-CMDGGOBGSA-N
MW322.36 g/mol
LogP4.54
Rot. Bonds3

About 5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one

5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one (PubChem CID 167993314) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one
PubChem CID167993314
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one
SMILESCC(C)/C=C/c1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIInChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-12,21,23H,1-2H3/b9-8+
InChIKeyQRMFRNMTWYJJAO-CMDGGOBGSA-N
XLogP4.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,7-dihydroxy-4-oxo-2-phenylchromene-6-carbaldehyde
CID 134156790
5,7-dihydroxy-6-methyl-2-phenylchromen-4-one
CID 11536318
sodium;hydride;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 174885991
formaldehyde;bis(5,6,7-trihydroxy-2-phenylchromen-4-one)
CID 175123321
6-amino-5,7-dihydroxy-2-phenylchromen-4-one
CID 11242643
diphenyldiazene;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 174845080
ethane;6-ethoxy-5,7-dihydroxy-2-phenylchromen-4-one
CID 145053465
5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 159238028
CID 172853606
CID 172853606
5-hydroxy-6,7-dimethoxy-2-(4-phenylphenyl)chromen-4-one
CID 127039057
2-(4-chlorophenyl)-5,6,7-trihydroxychromen-4-one
CID 11426691
(2R)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
CID 6920592

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one?
The IUPAC name of 5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one (CID 167993314) is 5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one?
The canonical SMILES for 5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one is CC(C)/C=C/c1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O.
What is the InChIKey of 5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one?
The InChIKey is QRMFRNMTWYJJAO-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-12,21,23H,1-2H3/b9-8+.
What are the key properties of 5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one?
5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one has a molecular weight of 322.36 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one is sourced from PubChem (CID 167993314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).