1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one

C20H22O3 — CID 166082049

IUPAC1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one
SMILESCC=CC(C)C1=CC=CC(C=CC(=O)c2ccc(O)cc2O)C1
InChIInChI=1S/C20H22O3/c1-3-5-14(2)16-7-4-6-15(12-16)8-11-19(22)18-10-9-17(21)13-20(18)23/h3-11,13-15,21,23H,12H2,1-2H3
InChIKeyOTEGZADEJYGVOG-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.55
Rot. Bonds5

About 1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one

1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one (PubChem CID 166082049) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one
PubChem CID166082049
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one
SMILESCC=CC(C)C1=CC=CC(C=CC(=O)c2ccc(O)cc2O)C1
InChIInChI=1S/C20H22O3/c1-3-5-14(2)16-7-4-6-15(12-16)8-11-19(22)18-10-9-17(21)13-20(18)23/h3-11,13-15,21,23H,12H2,1-2H3
InChIKeyOTEGZADEJYGVOG-UHFFFAOYSA-N
XLogP4.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one (CID 166082049) is 1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one is CC=CC(C)C1=CC=CC(C=CC(=O)c2ccc(O)cc2O)C1.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
The InChIKey is OTEGZADEJYGVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-3-5-14(2)16-7-4-6-15(12-16)8-11-19(22)18-10-9-17(21)13-20(18)23/h3-11,13-15,21,23H,12H2,1-2H3.
What are the key properties of 1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one has a molecular weight of 310.39 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-3-(5-pent-3-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one is sourced from PubChem (CID 166082049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).