ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate

C18H14Cl3FO4 — CID 90434555

IUPACethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C(=C(Cl)Cl)c1cc(Oc2cccc(OC)c2)c(Cl)cc1F
InChIInChI=1S/C18H14Cl3FO4/c1-3-25-18(23)16(17(20)21)12-8-15(13(19)9-14(12)22)26-11-6-4-5-10(7-11)24-2/h4-9H,3H2,1-2H3
InChIKeyOGDOTFOMRREHHH-UHFFFAOYSA-N
MW419.66 g/mol
LogP5.99
Rot. Bonds6

About ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate

ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate (PubChem CID 90434555) has the molecular formula C18H14Cl3FO4 and a molecular weight of 419.66 g/mol. Its IUPAC name is ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate
PubChem CID90434555
Molecular FormulaC18H14Cl3FO4
Molecular Weight419.66 g/mol
Exact Mass417.99
IUPAC Nameethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C(=C(Cl)Cl)c1cc(Oc2cccc(OC)c2)c(Cl)cc1F
InChIInChI=1S/C18H14Cl3FO4/c1-3-25-18(23)16(17(20)21)12-8-15(13(19)9-14(12)22)26-11-6-4-5-10(7-11)24-2/h4-9H,3H2,1-2H3
InChIKeyOGDOTFOMRREHHH-UHFFFAOYSA-N
XLogP5.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.66
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate (CID 90434555) is ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate is CCOC(=O)C(=C(Cl)Cl)c1cc(Oc2cccc(OC)c2)c(Cl)cc1F.
What is the InChIKey of ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate?
The InChIKey is OGDOTFOMRREHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3FO4/c1-3-25-18(23)16(17(20)21)12-8-15(13(19)9-14(12)22)26-11-6-4-5-10(7-11)24-2/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate?
ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate has a molecular weight of 419.66 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(3-methoxyphenoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 90434555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).