7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one

C21H22O4 — CID 134912197

IUPAC7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one
SMILESCCCCCCc1cc2oc(=O)cc(-c3ccccc3)c2c(O)c1O
InChIInChI=1S/C21H22O4/c1-2-3-4-6-11-15-12-17-19(21(24)20(15)23)16(13-18(22)25-17)14-9-7-5-8-10-14/h5,7-10,12-13,23-24H,2-4,6,11H2,1H3
InChIKeyDGTOZDCOPKTURO-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.99
Rot. Bonds6

About 7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one

7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one (PubChem CID 134912197) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one.

Molecular Properties

Compound Name7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one
PubChem CID134912197
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one
SMILESCCCCCCc1cc2oc(=O)cc(-c3ccccc3)c2c(O)c1O
InChIInChI=1S/C21H22O4/c1-2-3-4-6-11-15-12-17-19(21(24)20(15)23)16(13-18(22)25-17)14-9-7-5-8-10-14/h5,7-10,12-13,23-24H,2-4,6,11H2,1H3
InChIKeyDGTOZDCOPKTURO-UHFFFAOYSA-N
XLogP4.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 7150050
2-(6-hexyl-2-oxo-4-phenylchromen-7-yl)oxyacetic acid
CID 3664205
2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid
CID 6229226
3-hydroxy-5-pentyl-2-phenylchromen-4-one
CID 67380018
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
2-methyl-4-nonyl-6-phenylphenol
CID 174342860
7-hydroxy-4-octylchromen-2-one
CID 139771377
2-butyl-6-phenylbenzene-1,4-diol
CID 23109144
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
6-[4-[ethyl(hexyl)amino]phenyl]-5,7-dimethyl-4-phenylchromen-2-one
CID 71548783
4-pentyl-7-phenyl-1,3-benzodioxol-2-one
CID 140702855
5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6920682

Frequently Asked Questions

What is the IUPAC name of 7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one?
The IUPAC name of 7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one (CID 134912197) is 7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one.
What is the SMILES notation for 7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one?
The canonical SMILES for 7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one is CCCCCCc1cc2oc(=O)cc(-c3ccccc3)c2c(O)c1O.
What is the InChIKey of 7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one?
The InChIKey is DGTOZDCOPKTURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-2-3-4-6-11-15-12-17-19(21(24)20(15)23)16(13-18(22)25-17)14-9-7-5-8-10-14/h5,7-10,12-13,23-24H,2-4,6,11H2,1H3.
What are the key properties of 7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one?
7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one has a molecular weight of 338.40 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-5,6-dihydroxy-4-phenylchromen-2-one is sourced from PubChem (CID 134912197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).