3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

C25H28O3 — CID 66751915

IUPAC3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCc1cc(C=CC(=O)c2ccc(O)cc2)cc(CC=C(C)C)c1O
InChIInChI=1S/C25H28O3/c1-17(2)5-8-21-15-19(16-22(25(21)28)9-6-18(3)4)7-14-24(27)20-10-12-23(26)13-11-20/h5-7,10-16,26,28H,8-9H2,1-4H3
InChIKeyFDCRFSKDAFDNBL-UHFFFAOYSA-N
MW376.50 g/mol
LogP6.01
Rot. Bonds7

About 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 66751915) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID66751915
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCc1cc(C=CC(=O)c2ccc(O)cc2)cc(CC=C(C)C)c1O
InChIInChI=1S/C25H28O3/c1-17(2)5-8-21-15-19(16-22(25(21)28)9-6-18(3)4)7-14-24(27)20-10-12-23(26)13-11-20/h5-7,10-16,26,28H,8-9H2,1-4H3
InChIKeyFDCRFSKDAFDNBL-UHFFFAOYSA-N
XLogP6.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 56.01
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 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 66751915) is 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is CC(C)=CCc1cc(C=CC(=O)c2ccc(O)cc2)cc(CC=C(C)C)c1O.
What is the InChIKey of 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is FDCRFSKDAFDNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-17(2)5-8-21-15-19(16-22(25(21)28)9-6-18(3)4)7-14-24(27)20-10-12-23(26)13-11-20/h5-7,10-16,26,28H,8-9H2,1-4H3.
What are the key properties of 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 376.50 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 66751915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).