methyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate

C20H17NO5 — CID 176522433

IUPACmethyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)/C=C/c1cccc(C2(C(=O)OC)NC(=O)c3ccccc32)c1
InChIInChI=1S/C20H17NO5/c1-25-17(22)11-10-13-6-5-7-14(12-13)20(19(24)26-2)16-9-4-3-8-15(16)18(23)21-20/h3-12H,1-2H3,(H,21,23)/b11-10+
InChIKeyQIAASTWFMRGZPG-ZHACJKMWSA-N
MW351.36 g/mol
LogP2.03
Rot. Bonds4

About methyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate

methyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522433) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522433
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Namemethyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)/C=C/c1cccc(C2(C(=O)OC)NC(=O)c3ccccc32)c1
InChIInChI=1S/C20H17NO5/c1-25-17(22)11-10-13-6-5-7-14(12-13)20(19(24)26-2)16-9-4-3-8-15(16)18(23)21-20/h3-12H,1-2H3,(H,21,23)/b11-10+
InChIKeyQIAASTWFMRGZPG-ZHACJKMWSA-N
XLogP2.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate (CID 176522433) is methyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate is COC(=O)/C=C/c1cccc(C2(C(=O)OC)NC(=O)c3ccccc32)c1.
What is the InChIKey of methyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is QIAASTWFMRGZPG-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H17NO5/c1-25-17(22)11-10-13-6-5-7-14(12-13)20(19(24)26-2)16-9-4-3-8-15(16)18(23)21-20/h3-12H,1-2H3,(H,21,23)/b11-10+.
What are the key properties of methyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).