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

C18H16Cl2O3 — CID 91685540

IUPACethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H16Cl2O3/c1-2-22-18(21)9-6-13-4-3-5-16(10-13)23-12-14-7-8-15(19)11-17(14)20/h3-11H,2,12H2,1H3/b9-6+
InChIKeyILAJRKGJUGJSSG-RMKNXTFCSA-N
MW351.23 g/mol
LogP5.15
Rot. Bonds6

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

ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91685540) has the molecular formula C18H16Cl2O3 and a molecular weight of 351.23 g/mol. Its IUPAC name is ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91685540
Molecular FormulaC18H16Cl2O3
Molecular Weight351.23 g/mol
Exact Mass350.05
IUPAC Nameethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H16Cl2O3/c1-2-22-18(21)9-6-13-4-3-5-16(10-13)23-12-14-7-8-15(19)11-17(14)20/h3-11H,2,12H2,1H3/b9-6+
InChIKeyILAJRKGJUGJSSG-RMKNXTFCSA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.23
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684776
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684542
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 86617651
[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidenehydrazine
CID 168530136
methyl (E)-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685549
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4591582
2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane
CID 142024078
(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685535
ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 54080322
ethyl 3-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198839
1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one
CID 1477571

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate (CID 91685540) is ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is ILAJRKGJUGJSSG-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H16Cl2O3/c1-2-22-18(21)9-6-13-4-3-5-16(10-13)23-12-14-7-8-15(19)11-17(14)20/h3-11H,2,12H2,1H3/b9-6+.
What are the key properties of ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 351.23 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91685540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).