(E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C20H21ClO4 — CID 71601899

IUPAC(E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)(Cl)CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIInChI=1S/C20H21ClO4/c1-20(2,21)12-11-16-18(24)10-8-15(19(16)25)17(23)9-5-13-3-6-14(22)7-4-13/h3-10,22,24-25H,11-12H2,1-2H3/b9-5+
InChIKeyUJDJWQKWCWQLJY-WEVVVXLNSA-N
MW360.84 g/mol
LogP4.65
Rot. Bonds6

About (E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 71601899) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is (E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID71601899
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name(E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)(Cl)CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIInChI=1S/C20H21ClO4/c1-20(2,21)12-11-16-18(24)10-8-15(19(16)25)17(23)9-5-13-3-6-14(22)7-4-13/h3-10,22,24-25H,11-12H2,1-2H3/b9-5+
InChIKeyUJDJWQKWCWQLJY-WEVVVXLNSA-N
XLogP4.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[3-(2,3-dihydroxy-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 101405590
(E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 23110678
3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 69473253
(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)-1-[4-ethyl-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 142960806
(E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one
CID 155520011
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
(E)-1-[3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 101096065
(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
1-(2,5-dihydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 71334768
3-(4-chlorophenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 54161094
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 71601899) is (E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is CC(C)(Cl)CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O.
What is the InChIKey of (E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is UJDJWQKWCWQLJY-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-20(2,21)12-11-16-18(24)10-8-15(19(16)25)17(23)9-5-13-3-6-14(22)7-4-13/h3-10,22,24-25H,11-12H2,1-2H3/b9-5+.
What are the key properties of (E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 360.84 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71601899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).