3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one

C20H19ClO4 — CID 141139325

IUPAC3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1cc(C(=O)C=Cc2ccccc2Cl)c(OC)cc1OC
InChIInChI=1S/C20H19ClO4/c1-4-11-25-20-12-15(18(23-2)13-19(20)24-3)17(22)10-9-14-7-5-6-8-16(14)21/h4-10,12-13H,1,11H2,2-3H3
InChIKeyASDBEFRBUVGSEE-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.82
Rot. Bonds8

About 3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one

3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one (PubChem CID 141139325) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one
PubChem CID141139325
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Name3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1cc(C(=O)C=Cc2ccccc2Cl)c(OC)cc1OC
InChIInChI=1S/C20H19ClO4/c1-4-11-25-20-12-15(18(23-2)13-19(20)24-3)17(22)10-9-14-7-5-6-8-16(14)21/h4-10,12-13H,1,11H2,2-3H3
InChIKeyASDBEFRBUVGSEE-UHFFFAOYSA-N
XLogP4.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.82
H-Bond Donors ≤ 50
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

(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 39387847
6-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-1,3-benzoxathiol-2-one
CID 16724714
(E)-3-(2-chlorophenyl)-1-(3-methoxy-4-pyridinyl)prop-2-en-1-one;propane
CID 144973467
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one
CID 141094805
(E)-1-(4-prop-2-enoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 59084049
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
(E)-3-(2-chlorophenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 7947559
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 30884440
(4-acetyl-2-methoxyphenyl) (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19167656
2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52920562

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one (CID 141139325) is 3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one is C=CCOc1cc(C(=O)C=Cc2ccccc2Cl)c(OC)cc1OC.
What is the InChIKey of 3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one?
The InChIKey is ASDBEFRBUVGSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-4-11-25-20-12-15(18(23-2)13-19(20)24-3)17(22)10-9-14-7-5-6-8-16(14)21/h4-10,12-13H,1,11H2,2-3H3.
What are the key properties of 3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one?
3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one has a molecular weight of 358.82 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 141139325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).