ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate

C19H17NO3 — CID 67044953

IUPACethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C19H17NO3/c1-2-23-18(21)12-9-14-7-10-16(11-8-14)20-13-15-5-3-4-6-17(15)19(20)22/h3-12H,2,13H2,1H3/b12-9+
InChIKeyBGCJXRHPSQEWIX-FMIVXFBMSA-N
MW307.35 g/mol
LogP3.42
Rot. Bonds4

About ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate

ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate (PubChem CID 67044953) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate
PubChem CID67044953
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Nameethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C19H17NO3/c1-2-23-18(21)12-9-14-7-10-16(11-8-14)20-13-15-5-3-4-6-17(15)19(20)22/h3-12H,2,13H2,1H3/b12-9+
InChIKeyBGCJXRHPSQEWIX-FMIVXFBMSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 66815552
nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
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CID 134129593
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
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ethyl 3-(3H-inden-1-yl)prop-2-enoate
CID 54446933
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]methyl]acetamide
CID 56624959

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate (CID 67044953) is ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate?
The InChIKey is BGCJXRHPSQEWIX-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H17NO3/c1-2-23-18(21)12-9-14-7-10-16(11-8-14)20-13-15-5-3-4-6-17(15)19(20)22/h3-12H,2,13H2,1H3/b12-9+.
What are the key properties of ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate has a molecular weight of 307.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 67044953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).