methyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate

C18H15ClFNO4 — CID 57278410

IUPACmethyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C18H15ClFNO4/c1-25-16(22)7-6-10-8-15(14(20)9-13(10)19)21-17(23)11-4-2-3-5-12(11)18(21)24/h6-9H,2-5H2,1H3
InChIKeySIJPYLGSFOUXMS-UHFFFAOYSA-N
MW363.77 g/mol
LogP3.41
Rot. Bonds3

About methyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate

methyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate (PubChem CID 57278410) has the molecular formula C18H15ClFNO4 and a molecular weight of 363.77 g/mol. Its IUPAC name is methyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate
PubChem CID57278410
Molecular FormulaC18H15ClFNO4
Molecular Weight363.77 g/mol
Exact Mass363.07
IUPAC Namemethyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C18H15ClFNO4/c1-25-16(22)7-6-10-8-15(14(20)9-13(10)19)21-17(23)11-4-2-3-5-12(11)18(21)24/h6-9H,2-5H2,1H3
InChIKeySIJPYLGSFOUXMS-UHFFFAOYSA-N
XLogP3.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 53.41
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 methyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate (CID 57278410) is methyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate is COC(=O)C=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of methyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate?
The InChIKey is SIJPYLGSFOUXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO4/c1-25-16(22)7-6-10-8-15(14(20)9-13(10)19)21-17(23)11-4-2-3-5-12(11)18(21)24/h6-9H,2-5H2,1H3.
What are the key properties of methyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate?
methyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate has a molecular weight of 363.77 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 57278410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).