ethyl 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate

C22H21Cl2FN2O5 — CID 57008090

IUPACethyl 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C(Cl)=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C22H21Cl2FN2O5/c1-3-32-19(28)11-26(2)22(31)16(24)8-12-9-18(17(25)10-15(12)23)27-20(29)13-6-4-5-7-14(13)21(27)30/h8-10H,3-7,11H2,1-2H3
InChIKeyZBDIBRCSTHCTKP-UHFFFAOYSA-N
MW483.32 g/mol
LogP3.82
Rot. Bonds6

About ethyl 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate

ethyl 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate (PubChem CID 57008090) has the molecular formula C22H21Cl2FN2O5 and a molecular weight of 483.32 g/mol. Its IUPAC name is ethyl 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate
PubChem CID57008090
Molecular FormulaC22H21Cl2FN2O5
Molecular Weight483.32 g/mol
Exact Mass482.08
IUPAC Nameethyl 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C(Cl)=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C22H21Cl2FN2O5/c1-3-32-19(28)11-26(2)22(31)16(24)8-12-9-18(17(25)10-15(12)23)27-20(29)13-6-4-5-7-14(13)21(27)30/h8-10H,3-7,11H2,1-2H3
InChIKeyZBDIBRCSTHCTKP-UHFFFAOYSA-N
XLogP3.82
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate (CID 57008090) is ethyl 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)C(Cl)=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate?
The InChIKey is ZBDIBRCSTHCTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O5/c1-3-32-19(28)11-26(2)22(31)16(24)8-12-9-18(17(25)10-15(12)23)27-20(29)13-6-4-5-7-14(13)21(27)30/h8-10H,3-7,11H2,1-2H3.
What are the key properties of ethyl 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate?
ethyl 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate has a molecular weight of 483.32 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoyl]-methylamino]acetate is sourced from PubChem (CID 57008090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).