1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one

C20H18O4 — CID 85402242

IUPAC1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
SMILESCC1(C)C=Cc2c(O)c(C(=O)C=Cc3ccccc3)cc(O)c2O1
InChIInChI=1S/C20H18O4/c1-20(2)11-10-14-18(23)15(12-17(22)19(14)24-20)16(21)9-8-13-6-4-3-5-7-13/h3-12,22-23H,1-2H3
InChIKeyHZEJNIAQUFJSBF-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.18
Rot. Bonds3

About 1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one

1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one (PubChem CID 85402242) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
PubChem CID85402242
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
SMILESCC1(C)C=Cc2c(O)c(C(=O)C=Cc3ccccc3)cc(O)c2O1
InChIInChI=1S/C20H18O4/c1-20(2)11-10-14-18(23)15(12-17(22)19(14)24-20)16(21)9-8-13-6-4-3-5-7-13/h3-12,22-23H,1-2H3
InChIKeyHZEJNIAQUFJSBF-UHFFFAOYSA-N
XLogP4.18
TPSA66.76 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 ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 42607519
1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 73195975
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 66571956
(E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
CID 102511796
(E)-1-[6-(2-carbazol-9-ylethyl)-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one
CID 73388376
1-[(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163042098
(E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 118715263
[5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea
CID 163710358
(E)-1-[(9R,10S)-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 15735847
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 77146054
N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide
CID 123626686
1-(4-chloro-2,5-dihydroxyphenyl)-3-phenylprop-2-en-1-one
CID 174535088

Frequently Asked Questions

What is the IUPAC name of 1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of 1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one (CID 85402242) is 1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one is CC1(C)C=Cc2c(O)c(C(=O)C=Cc3ccccc3)cc(O)c2O1.
What is the InChIKey of 1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one?
The InChIKey is HZEJNIAQUFJSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-20(2)11-10-14-18(23)15(12-17(22)19(14)24-20)16(21)9-8-13-6-4-3-5-7-13/h3-12,22-23H,1-2H3.
What are the key properties of 1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one?
1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one has a molecular weight of 322.36 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 85402242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).