ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate

C12H12Cl2O3 — CID 67390103

IUPACethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)c(OC)c(Cl)c1
InChIInChI=1S/C12H12Cl2O3/c1-3-17-11(15)5-4-8-6-9(13)12(16-2)10(14)7-8/h4-7H,3H2,1-2H3/b5-4+
InChIKeyKYRLWNKCPCRYGU-SNAWJCMRSA-N
MW275.13 g/mol
LogP3.58
Rot. Bonds4

About ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate

ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate (PubChem CID 67390103) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
PubChem CID67390103
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Nameethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Cl)c(OC)c(Cl)c1
InChIInChI=1S/C12H12Cl2O3/c1-3-17-11(15)5-4-8-6-9(13)12(16-2)10(14)7-8/h4-7H,3H2,1-2H3/b5-4+
InChIKeyKYRLWNKCPCRYGU-SNAWJCMRSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 53.58
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

[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492798
ethyl (E)-3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 86611645
ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 91491190
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 90442045
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254078
(2-ethoxyphenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757722
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55309930
ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate
CID 78141627
[2-(N-ethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492923
(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683979

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate (CID 67390103) is ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate is CCOC(=O)/C=C/c1cc(Cl)c(OC)c(Cl)c1.
What is the InChIKey of ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate?
The InChIKey is KYRLWNKCPCRYGU-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c1-3-17-11(15)5-4-8-6-9(13)12(16-2)10(14)7-8/h4-7H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate?
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate has a molecular weight of 275.13 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 67390103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).