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

C21H20O4 — CID 5318989

IUPAC(E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
SMILESCOc1c(/C=C/C(=O)c2ccc(O)cc2)ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C21H20O4/c1-21(2)13-12-17-19(25-21)11-7-15(20(17)24-3)6-10-18(23)14-4-8-16(22)9-5-14/h4-13,22H,1-3H3/b10-6+
InChIKeyBOJUBZPEDAAMPG-UXBLZVDNSA-N
MW336.39 g/mol
LogP4.48
Rot. Bonds4

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

(E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one (PubChem CID 5318989) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
PubChem CID5318989
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
SMILESCOc1c(/C=C/C(=O)c2ccc(O)cc2)ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C21H20O4/c1-21(2)13-12-17-19(25-21)11-7-15(20(17)24-3)6-10-18(23)14-4-8-16(22)9-5-14/h4-13,22H,1-3H3/b10-6+
InChIKeyBOJUBZPEDAAMPG-UXBLZVDNSA-N
XLogP4.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one (CID 5318989) is (E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one is COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc2c1C=CC(C)(C)O2.
What is the InChIKey of (E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The InChIKey is BOJUBZPEDAAMPG-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H20O4/c1-21(2)13-12-17-19(25-21)11-7-15(20(17)24-3)6-10-18(23)14-4-8-16(22)9-5-14/h4-13,22H,1-3H3/b10-6+.
What are the key properties of (E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one?
(E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one has a molecular weight of 336.39 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one is sourced from PubChem (CID 5318989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).