ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate

C19H12Cl2FNO4 — CID 15477205

IUPACethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)/C(Cl)=C/c1cc(N2C(=O)c3ccccc3C2=O)c(F)cc1Cl
InChIInChI=1S/C19H12Cl2FNO4/c1-2-27-19(26)14(21)7-10-8-16(15(22)9-13(10)20)23-17(24)11-5-3-4-6-12(11)18(23)25/h3-9H,2H2,1H3/b14-7-
InChIKeyJIHKULCROZMMKJ-AUWJEWJLSA-N
MW408.21 g/mol
LogP4.42
Rot. Bonds4

About ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate

ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate (PubChem CID 15477205) has the molecular formula C19H12Cl2FNO4 and a molecular weight of 408.21 g/mol. Its IUPAC name is ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate
PubChem CID15477205
Molecular FormulaC19H12Cl2FNO4
Molecular Weight408.21 g/mol
Exact Mass407.01
IUPAC Nameethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)/C(Cl)=C/c1cc(N2C(=O)c3ccccc3C2=O)c(F)cc1Cl
InChIInChI=1S/C19H12Cl2FNO4/c1-2-27-19(26)14(21)7-10-8-16(15(22)9-13(10)20)23-17(24)11-5-3-4-6-12(11)18(23)25/h3-9H,2H2,1H3/b14-7-
InChIKeyJIHKULCROZMMKJ-AUWJEWJLSA-N
XLogP4.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate (CID 15477205) is ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate is CCOC(=O)/C(Cl)=C/c1cc(N2C(=O)c3ccccc3C2=O)c(F)cc1Cl.
What is the InChIKey of ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate?
The InChIKey is JIHKULCROZMMKJ-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H12Cl2FNO4/c1-2-27-19(26)14(21)7-10-8-16(15(22)9-13(10)20)23-17(24)11-5-3-4-6-12(11)18(23)25/h3-9H,2H2,1H3/b14-7-.
What are the key properties of ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate?
ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate has a molecular weight of 408.21 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 15477205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).