[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

C26H16N2O6 — CID 19197416

IUPAC[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1
InChIInChI=1S/C26H16N2O6/c1-33-25(31)18(15-27)12-16-6-4-9-20(13-16)34-26(32)17-7-5-8-19(14-17)28-23(29)21-10-2-3-11-22(21)24(28)30/h2-14H,1H3/b18-12+
InChIKeyVZUDLWRLUXSLFS-LDADJPATSA-N
MW452.42 g/mol
LogP3.79
Rot. Bonds5

About [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 19197416) has the molecular formula C26H16N2O6 and a molecular weight of 452.42 g/mol. Its IUPAC name is [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID19197416
Molecular FormulaC26H16N2O6
Molecular Weight452.42 g/mol
Exact Mass452.10
IUPAC Name[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1
InChIInChI=1S/C26H16N2O6/c1-33-25(31)18(15-27)12-16-6-4-9-20(13-16)34-26(32)17-7-5-8-19(14-17)28-23(29)21-10-2-3-11-22(21)24(28)30/h2-14H,1H3/b18-12+
InChIKeyVZUDLWRLUXSLFS-LDADJPATSA-N
XLogP3.79
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 53.79
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

methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
CID 19197240
[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
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195053
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate
CID 19204209
(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217607
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195446
[3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3143721

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 19197416) is [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is COC(=O)/C(C#N)=C/c1cccc(OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1.
What is the InChIKey of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is VZUDLWRLUXSLFS-LDADJPATSA-N. The full InChI is InChI=1S/C26H16N2O6/c1-33-25(31)18(15-27)12-16-6-4-9-20(13-16)34-26(32)17-7-5-8-19(14-17)28-23(29)21-10-2-3-11-22(21)24(28)30/h2-14H,1H3/b18-12+.
What are the key properties of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 452.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 19197416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).