methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate

C22H16N2O6 — CID 19197240

IUPACmethyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H16N2O6/c1-29-22(28)15(13-23)11-14-5-4-6-16(12-14)30-19(25)9-10-24-20(26)17-7-2-3-8-18(17)21(24)27/h2-8,11-12H,9-10H2,1H3/b15-11+
InChIKeyMJIJWLRHNNZHPC-RVDMUPIBSA-N
MW404.38 g/mol
LogP2.36
Rot. Bonds6

About methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate

methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate (PubChem CID 19197240) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
PubChem CID19197240
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Namemethyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H16N2O6/c1-29-22(28)15(13-23)11-14-5-4-6-16(12-14)30-19(25)9-10-24-20(26)17-7-2-3-8-18(17)21(24)27/h2-8,11-12H,9-10H2,1H3/b15-11+
InChIKeyMJIJWLRHNNZHPC-RVDMUPIBSA-N
XLogP2.36
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
CID 19197353
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 19197416
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate
CID 19204209
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39115483
ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate
CID 1193417
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 39112793
(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8908855
methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196942
2-(1,3-dioxoisoindol-2-yl)ethyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506231
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
CID 19194972
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate (CID 19197240) is methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate is COC(=O)/C(C#N)=C/c1cccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate?
The InChIKey is MJIJWLRHNNZHPC-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H16N2O6/c1-29-22(28)15(13-23)11-14-5-4-6-16(12-14)30-19(25)9-10-24-20(26)17-7-2-3-8-18(17)21(24)27/h2-8,11-12H,9-10H2,1H3/b15-11+.
What are the key properties of methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate?
methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate has a molecular weight of 404.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate is sourced from PubChem (CID 19197240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).