3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

C17H14Cl2O4 — CID 137379036

IUPAC3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc(O)cc2)c(OC)c(Cl)c1Cl
InChIInChI=1S/C17H14Cl2O4/c1-22-14-9-11(17(23-2)16(19)15(14)18)5-8-13(21)10-3-6-12(20)7-4-10/h3-9,20H,1-2H3
InChIKeySBRYUOIVGUEAKU-UHFFFAOYSA-N
MW353.20 g/mol
LogP4.61
Rot. Bonds5

About 3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 137379036) has the molecular formula C17H14Cl2O4 and a molecular weight of 353.20 g/mol. Its IUPAC name is 3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID137379036
Molecular FormulaC17H14Cl2O4
Molecular Weight353.20 g/mol
Exact Mass352.03
IUPAC Name3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc(O)cc2)c(OC)c(Cl)c1Cl
InChIInChI=1S/C17H14Cl2O4/c1-22-14-9-11(17(23-2)16(19)15(14)18)5-8-13(21)10-3-6-12(20)7-4-10/h3-9,20H,1-2H3
InChIKeySBRYUOIVGUEAKU-UHFFFAOYSA-N
XLogP4.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
(E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 67777793
(E)-3-(3,4-dichloro-2-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884916
(E)-3-(4-hydroxy-2-methoxy-3,5-dipropylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178979
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 38360783
(E)-3-[4-hydroxy-2-methoxy-3,5-bis(prop-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178142
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
1-(3-chlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84855155
(E)-3-(4-chloro-2,3-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884858

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 137379036) is 3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2ccc(O)cc2)c(OC)c(Cl)c1Cl.
What is the InChIKey of 3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is SBRYUOIVGUEAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O4/c1-22-14-9-11(17(23-2)16(19)15(14)18)5-8-13(21)10-3-6-12(20)7-4-10/h3-9,20H,1-2H3.
What are the key properties of 3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 353.20 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichloro-2,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 137379036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).