ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate

C21H22Cl2O5 — CID 86617651

IUPACethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCCOC)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2O5/c1-3-26-21(24)9-6-15-5-8-18(27-11-10-25-2)13-20(15)28-14-16-4-7-17(22)12-19(16)23/h4-9,12-13H,3,10-11,14H2,1-2H3/b9-6+
InChIKeyWGKRJRUXVNFZPX-RMKNXTFCSA-N
MW425.31 g/mol
LogP5.17
Rot. Bonds10

About ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate

ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate (PubChem CID 86617651) has the molecular formula C21H22Cl2O5 and a molecular weight of 425.31 g/mol. Its IUPAC name is ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate
PubChem CID86617651
Molecular FormulaC21H22Cl2O5
Molecular Weight425.31 g/mol
Exact Mass424.08
IUPAC Nameethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCCOC)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2O5/c1-3-26-21(24)9-6-15-5-8-18(27-11-10-25-2)13-20(15)28-14-16-4-7-17(22)12-19(16)23/h4-9,12-13H,3,10-11,14H2,1-2H3/b9-6+
InChIKeyWGKRJRUXVNFZPX-RMKNXTFCSA-N
XLogP5.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.31
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 91436690
ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684776
ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685540
ethyl (E)-3-[2-(cyclohexylmethoxy)-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 86617650
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
ethyl 3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoate
CID 91354224
2,4-bis[(2,4-dichlorophenyl)methoxy]benzaldehyde
CID 4767083
ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate
CID 86617663
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate (CID 86617651) is ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OCCOC)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate?
The InChIKey is WGKRJRUXVNFZPX-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H22Cl2O5/c1-3-26-21(24)9-6-15-5-8-18(27-11-10-25-2)13-20(15)28-14-16-4-7-17(22)12-19(16)23/h4-9,12-13H,3,10-11,14H2,1-2H3/b9-6+.
What are the key properties of ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate?
ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate has a molecular weight of 425.31 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 86617651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).