3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

C20H19ClO3 — CID 69473253

IUPAC3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILESCC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(Cl)cc2)c1O
InChIInChI=1S/C20H19ClO3/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,23-24H,9H2,1-2H3
InChIKeyJRDKQXQYFHYPEJ-UHFFFAOYSA-N
MW342.82 g/mol
LogP5.16
Rot. Bonds5

About 3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (PubChem CID 69473253) has the molecular formula C20H19ClO3 and a molecular weight of 342.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
PubChem CID69473253
Molecular FormulaC20H19ClO3
Molecular Weight342.82 g/mol
Exact Mass342.10
IUPAC Name3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILESCC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(Cl)cc2)c1O
InChIInChI=1S/C20H19ClO3/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,23-24H,9H2,1-2H3
InChIKeyJRDKQXQYFHYPEJ-UHFFFAOYSA-N
XLogP5.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.82
LogP ≤ 55.16
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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Related Compounds

(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 5316802
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-[(1E)-3-methylbuta-1,3-dienyl]phenyl]prop-2-en-1-one
CID 101096321
(E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one
CID 155520011
(E)-1-[4-ethyl-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 142960806
1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 163049010
(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 134318829
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
(E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 71601899
2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid
CID 4612769
1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 163043999
(E)-1-[2,4-dihydroxy-3-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 122398171
(E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 11992148

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (CID 69473253) is 3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is CC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(Cl)cc2)c1O.
What is the InChIKey of 3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
The InChIKey is JRDKQXQYFHYPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO3/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,23-24H,9H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?
3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one has a molecular weight of 342.82 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 69473253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).