ethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate

C19H20N2O2 — CID 22767610

IUPACethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(C(C)C(=O)OCC)cc1
InChIInChI=1S/C19H20N2O2/c1-3-23-19(22)13(2)14-8-10-16(11-9-14)21-12-15-6-4-5-7-17(15)18(21)20/h4-11,13,20H,3,12H2,1-2H3/b20-18+
InChIKeyDAHUNSINYWBSBO-CZIZESTLSA-N
MW308.38 g/mol
LogP3.70
Rot. Bonds4

About ethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate

ethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate (PubChem CID 22767610) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate
PubChem CID22767610
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Nameethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(C(C)C(=O)OCC)cc1
InChIInChI=1S/C19H20N2O2/c1-3-23-19(22)13(2)14-8-10-16(11-9-14)21-12-15-6-4-5-7-17(15)18(21)20/h4-11,13,20H,3,12H2,1-2H3/b20-18+
InChIKeyDAHUNSINYWBSBO-CZIZESTLSA-N
XLogP3.70
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone
CID 4101508
methyl 4-(3-imino-1H-isoindol-2-yl)benzoate
CID 1211030
ethyl (2S)-2-phenylpropanoate
CID 7204861
2-(3-fluoro-5-methylphenyl)-3H-isoindol-1-imine
CID 79049664
2-(3-imino-1H-isoindol-2-yl)phenol
CID 4006101
2-(4-fluoro-3-methoxyphenyl)-3H-isoindol-1-imine
CID 114840084
2-(1-propan-2-ylpyrazol-3-yl)-3H-isoindol-1-imine
CID 114251157
2-(2,3-dimethylphenyl)-3H-isoindol-1-imine
CID 29045255
ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
2-octadecyl-3H-isoindol-1-imine
CID 118268270
butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 56652023
ethyl (E)-3-[4-(3-oxo-1H-isoindol-2-yl)phenyl]prop-2-enoate
CID 67044953

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate?
The IUPAC name of ethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate (CID 22767610) is ethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate?
The canonical SMILES for ethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate is [H]/N=C1\c2ccccc2CN1c1ccc(C(C)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate?
The InChIKey is DAHUNSINYWBSBO-CZIZESTLSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-3-23-19(22)13(2)14-8-10-16(11-9-14)21-12-15-6-4-5-7-17(15)18(21)20/h4-11,13,20H,3,12H2,1-2H3/b20-18+.
What are the key properties of ethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate?
ethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate has a molecular weight of 308.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-imino-1H-isoindol-2-yl)phenyl]propanoate is sourced from PubChem (CID 22767610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).