2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C19H15ClFNO4 — CID 57234696

IUPAC2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1OCCC1=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C19H15ClFNO4/c20-14-9-15(21)16(8-11(14)7-10-5-6-26-19(10)25)22-17(23)12-3-1-2-4-13(12)18(22)24/h7-9H,1-6H2
InChIKeyVKBJCNUEZSMXAU-UHFFFAOYSA-N
MW375.78 g/mol
LogP3.55
Rot. Bonds2

About 2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 57234696) has the molecular formula C19H15ClFNO4 and a molecular weight of 375.78 g/mol. Its IUPAC name is 2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID57234696
Molecular FormulaC19H15ClFNO4
Molecular Weight375.78 g/mol
Exact Mass375.07
IUPAC Name2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1OCCC1=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C19H15ClFNO4/c20-14-9-15(21)16(8-11(14)7-10-5-6-26-19(10)25)22-17(23)12-3-1-2-4-13(12)18(22)24/h7-9H,1-6H2
InChIKeyVKBJCNUEZSMXAU-UHFFFAOYSA-N
XLogP3.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 53.55
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 2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 57234696) is 2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is O=C1OCCC1=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of 2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is VKBJCNUEZSMXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO4/c20-14-9-15(21)16(8-11(14)7-10-5-6-26-19(10)25)22-17(23)12-3-1-2-4-13(12)18(22)24/h7-9H,1-6H2.
What are the key properties of 2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 375.78 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-fluoro-5-[(2-oxooxolan-3-ylidene)methyl]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 57234696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).