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

C20H19ClO4 — CID 155520011

IUPAC(E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one
SMILESC=C(C)C(O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(Cl)cc2)c1O
InChIInChI=1S/C20H19ClO4/c1-12(2)19(24)11-16-18(23)10-8-15(20(16)25)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,19,23-25H,1,11H2,2H3/b9-5+
InChIKeySZERMWLITATSRS-WEVVVXLNSA-N
MW358.82 g/mol
LogP4.13
Rot. Bonds6

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

(E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one (PubChem CID 155520011) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one
PubChem CID155520011
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Name(E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one
SMILESC=C(C)C(O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(Cl)cc2)c1O
InChIInChI=1S/C20H19ClO4/c1-12(2)19(24)11-16-18(23)10-8-15(20(16)25)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,19,23-25H,1,11H2,2H3/b9-5+
InChIKeySZERMWLITATSRS-WEVVVXLNSA-N
XLogP4.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.13
H-Bond Donors ≤ 53
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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Related Compounds

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
3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 69473253
1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 162925584
(E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 162925583
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-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 101405590
1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 20979930
(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
(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
(E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 6247097

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one (CID 155520011) is (E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one is C=C(C)C(O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(Cl)cc2)c1O.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one?
The InChIKey is SZERMWLITATSRS-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-12(2)19(24)11-16-18(23)10-8-15(20(16)25)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,19,23-25H,1,11H2,2H3/b9-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one has a molecular weight of 358.82 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 155520011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).