methyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate

C22H17NO5 — CID 135013423

IUPACmethyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate
SMILESCOC(=O)/C=C\C#CCC(ON1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C22H17NO5/c1-27-20(24)15-7-3-6-14-19(16-10-4-2-5-11-16)28-23-21(25)17-12-8-9-13-18(17)22(23)26/h2,4-5,7-13,15,19H,14H2,1H3/b15-7-
InChIKeyFYNAUZXYYOBIPT-CHHVJCJISA-N
MW375.38 g/mol
LogP3.08
Rot. Bonds5

About methyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate

methyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate (PubChem CID 135013423) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is methyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate.

Molecular Properties

Compound Namemethyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate
PubChem CID135013423
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Namemethyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate
SMILESCOC(=O)/C=C\C#CCC(ON1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C22H17NO5/c1-27-20(24)15-7-3-6-14-19(16-10-4-2-5-11-16)28-23-21(25)17-12-8-9-13-18(17)22(23)26/h2,4-5,7-13,15,19H,14H2,1H3/b15-7-
InChIKeyFYNAUZXYYOBIPT-CHHVJCJISA-N
XLogP3.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.08
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-phenylbut-3-enoxy)isoindole-1,3-dione
CID 23251030
2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoic acid
CID 85158774
2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid
CID 89165362
methyl (E)-5-hydroxy-4-phenylpent-2-enoate
CID 11041917
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate
CID 53309734
2-[2-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)oxyethoxy]isoindole-1,3-dione
CID 132568120
2-[2-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)oxyethoxy]isoindole-1,3-dione
CID 132568118
methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate
CID 67404353
dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate
CID 177388109
3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 3121010

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate?
The IUPAC name of methyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate (CID 135013423) is methyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate.
What is the SMILES notation for methyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate?
The canonical SMILES for methyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate is COC(=O)/C=C\C#CCC(ON1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of methyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate?
The InChIKey is FYNAUZXYYOBIPT-CHHVJCJISA-N. The full InChI is InChI=1S/C22H17NO5/c1-27-20(24)15-7-3-6-14-19(16-10-4-2-5-11-16)28-23-21(25)17-12-8-9-13-18(17)22(23)26/h2,4-5,7-13,15,19H,14H2,1H3/b15-7-.
What are the key properties of methyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate?
methyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate has a molecular weight of 375.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-(1,3-dioxoisoindol-2-yl)oxy-7-phenylhept-2-en-4-ynoate is sourced from PubChem (CID 135013423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).