3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

C18H16Cl2O5 — CID 137379029

IUPAC3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1c(Cl)c(C=CC(=O)c2ccccc2O)c(Cl)c(OC)c1OC
InChIInChI=1S/C18H16Cl2O5/c1-23-16-14(19)11(15(20)17(24-2)18(16)25-3)8-9-13(22)10-6-4-5-7-12(10)21/h4-9,21H,1-3H3
InChIKeyDCXDQSZCUYKQQS-UHFFFAOYSA-N
MW383.23 g/mol
LogP4.62
Rot. Bonds6

About 3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 137379029) has the molecular formula C18H16Cl2O5 and a molecular weight of 383.23 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID137379029
Molecular FormulaC18H16Cl2O5
Molecular Weight383.23 g/mol
Exact Mass382.04
IUPAC Name3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1c(Cl)c(C=CC(=O)c2ccccc2O)c(Cl)c(OC)c1OC
InChIInChI=1S/C18H16Cl2O5/c1-23-16-14(19)11(15(20)17(24-2)18(16)25-3)8-9-13(22)10-6-4-5-7-12(10)21/h4-9,21H,1-3H3
InChIKeyDCXDQSZCUYKQQS-UHFFFAOYSA-N
XLogP4.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142740676
(E)-1-(2-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 6080180
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
1-(2-hydroxyphenyl)-3-methoxyprop-2-en-1-one
CID 175205354
3-(5-bromo-2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 78163871
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
(E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 175493096
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
(E)-1-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 5270542
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 110209234

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (CID 137379029) is 3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one is COc1c(Cl)c(C=CC(=O)c2ccccc2O)c(Cl)c(OC)c1OC.
What is the InChIKey of 3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is DCXDQSZCUYKQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O5/c1-23-16-14(19)11(15(20)17(24-2)18(16)25-3)8-9-13(22)10-6-4-5-7-12(10)21/h4-9,21H,1-3H3.
What are the key properties of 3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 383.23 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 137379029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).