(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

C21H20O5 — CID 10712965

IUPAC(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1O
InChIInChI=1S/C21H20O5/c1-21(2)11-10-15-18(26-21)9-6-14(20(15)24)16(22)7-4-13-5-8-17(23)19(12-13)25-3/h4-12,23-24H,1-3H3/b7-4+
InChIKeyWNUBZQVPFKTBOZ-QPJJXVBHSA-N
MW352.39 g/mol
LogP4.19
Rot. Bonds4

About (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 10712965) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID10712965
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1O
InChIInChI=1S/C21H20O5/c1-21(2)11-10-15-18(26-21)9-6-14(20(15)24)16(22)7-4-13-5-8-17(23)19(12-13)25-3/h4-12,23-24H,1-3H3/b7-4+
InChIKeyWNUBZQVPFKTBOZ-QPJJXVBHSA-N
XLogP4.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 6758
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CID 5280343
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CID 5280961
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CID 68077
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CID 5280804
Myricetin
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2-Hydroxy-4-methoxybenzophenone
CID 4632
Octabenzone
CID 15797
Apigenin
CID 5280443
Diosmetin
CID 5281612
Silibinin
CID 31553

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (CID 10712965) is (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1O.
What is the InChIKey of (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is WNUBZQVPFKTBOZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H20O5/c1-21(2)11-10-15-18(26-21)9-6-14(20(15)24)16(22)7-4-13-5-8-17(23)19(12-13)25-3/h4-12,23-24H,1-3H3/b7-4+.
What are the key properties of (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 352.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10712965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).