1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one

C20H18O4 — CID 85300645

IUPAC1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
SMILESCC1(C)C=Cc2cc(C=CC(=O)c3ccc(O)cc3O)ccc2O1
InChIInChI=1S/C20H18O4/c1-20(2)10-9-14-11-13(4-8-19(14)24-20)3-7-17(22)16-6-5-15(21)12-18(16)23/h3-12,21,23H,1-2H3
InChIKeyTUHJQMZJOMZXJO-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.18
Rot. Bonds3

About 1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one

1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one (PubChem CID 85300645) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
PubChem CID85300645
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
SMILESCC1(C)C=Cc2cc(C=CC(=O)c3ccc(O)cc3O)ccc2O1
InChIInChI=1S/C20H18O4/c1-20(2)10-9-14-11-13(4-8-19(14)24-20)3-7-17(22)16-6-5-15(21)12-18(16)23/h3-12,21,23H,1-2H3
InChIKeyTUHJQMZJOMZXJO-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid
CID 10513634
1-(2,4-dihydroxyphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-en-1-one
CID 74830747
(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 15293188
1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 162925584
(E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 162925583
(E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 118057441
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 5281222
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 66571956
(E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 10827074
(E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 71544850
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 151077564
3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
CID 74819190

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one (CID 85300645) is 1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one is CC1(C)C=Cc2cc(C=CC(=O)c3ccc(O)cc3O)ccc2O1.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The InChIKey is TUHJQMZJOMZXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-20(2)10-9-14-11-13(4-8-19(14)24-20)3-7-17(22)16-6-5-15(21)12-18(16)23/h3-12,21,23H,1-2H3.
What are the key properties of 1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one?
1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-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-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one is sourced from PubChem (CID 85300645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).