[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C21H21ClO5 — CID 155512360

IUPAC[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClO5/c1-24-18-14-20(26-3)19(25-2)13-16(18)5-4-12-27-21(23)11-8-15-6-9-17(22)10-7-15/h4-11,13-14H,12H2,1-3H3/b5-4+,11-8+
InChIKeyJFQWFJKNUWMMBF-OCJIRGAFSA-N
MW388.85 g/mol
LogP4.64
Rot. Bonds8

About [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 155512360) has the molecular formula C21H21ClO5 and a molecular weight of 388.85 g/mol. Its IUPAC name is [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID155512360
Molecular FormulaC21H21ClO5
Molecular Weight388.85 g/mol
Exact Mass388.11
IUPAC Name[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClO5/c1-24-18-14-20(26-3)19(25-2)13-16(18)5-4-12-27-21(23)11-8-15-6-9-17(22)10-7-15/h4-11,13-14H,12H2,1-3H3/b5-4+,11-8+
InChIKeyJFQWFJKNUWMMBF-OCJIRGAFSA-N
XLogP4.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.64
H-Bond Donors ≤ 50
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-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 155530627
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 85318213
[(E)-3-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 67641259
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018666
[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] propanoate
CID 130417623
propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] pyridine-4-carboxylate
CID 130417621
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 153435564
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516516
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018624

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 155512360) is [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate is COc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is JFQWFJKNUWMMBF-OCJIRGAFSA-N. The full InChI is InChI=1S/C21H21ClO5/c1-24-18-14-20(26-3)19(25-2)13-16(18)5-4-12-27-21(23)11-8-15-6-9-17(22)10-7-15/h4-11,13-14H,12H2,1-3H3/b5-4+,11-8+.
What are the key properties of [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 388.85 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 155512360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).