(E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one

C21H22O4 — CID 18178602

IUPAC(E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one
SMILESC=CCc1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC(C)C)cc1O
InChIInChI=1S/C21H22O4/c1-4-5-16-12-17(21(13-20(16)24)25-14(2)3)8-11-19(23)15-6-9-18(22)10-7-15/h4,6-14,22,24H,1,5H2,2-3H3/b11-8+
InChIKeyHAVWURHGNNFNDZ-DHZHZOJOSA-N
MW338.40 g/mol
LogP4.51
Rot. Bonds7

About (E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one

(E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one (PubChem CID 18178602) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one
PubChem CID18178602
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one
SMILESC=CCc1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC(C)C)cc1O
InChIInChI=1S/C21H22O4/c1-4-5-16-12-17(21(13-20(16)24)25-14(2)3)8-11-19(23)15-6-9-18(22)10-7-15/h4,6-14,22,24H,1,5H2,2-3H3/b11-8+
InChIKeyHAVWURHGNNFNDZ-DHZHZOJOSA-N
XLogP4.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one (CID 18178602) is (E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one is C=CCc1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC(C)C)cc1O.
What is the InChIKey of (E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one?
The InChIKey is HAVWURHGNNFNDZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H22O4/c1-4-5-16-12-17(21(13-20(16)24)25-14(2)3)8-11-19(23)15-6-9-18(22)10-7-15/h4,6-14,22,24H,1,5H2,2-3H3/b11-8+.
What are the key properties of (E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one?
(E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one has a molecular weight of 338.40 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxyphenyl)-3-(4-hydroxy-2-propan-2-yloxy-5-prop-2-enylphenyl)prop-2-en-1-one is sourced from PubChem (CID 18178602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).