3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C20H21ClO6 — CID 3980689

IUPAC3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Cl)c1OC
InChIInChI=1S/C20H21ClO6/c1-23-16-9-12(8-14(21)19(16)26-4)6-7-15(22)13-10-17(24-2)20(27-5)18(11-13)25-3/h6-11H,1-5H3
InChIKeySKAOXACCZOQGQL-UHFFFAOYSA-N
MW392.84 g/mol
LogP4.28
Rot. Bonds8

About 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 3980689) has the molecular formula C20H21ClO6 and a molecular weight of 392.84 g/mol. Its IUPAC name is 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID3980689
Molecular FormulaC20H21ClO6
Molecular Weight392.84 g/mol
Exact Mass392.10
IUPAC Name3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Cl)c1OC
InChIInChI=1S/C20H21ClO6/c1-23-16-9-12(8-14(21)19(16)26-4)6-7-15(22)13-10-17(24-2)20(27-5)18(11-13)25-3/h6-11H,1-5H3
InChIKeySKAOXACCZOQGQL-UHFFFAOYSA-N
XLogP4.28
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4824259
3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 73390374
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 5042284
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155779696
3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide
CID 155779691
2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 9448861

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 3980689) is 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Cl)c1OC.
What is the InChIKey of 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is SKAOXACCZOQGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO6/c1-23-16-9-12(8-14(21)19(16)26-4)6-7-15(22)13-10-17(24-2)20(27-5)18(11-13)25-3/h6-11H,1-5H3.
What are the key properties of 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 392.84 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3980689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).