methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate

C20H18N2O4 — CID 12066633

IUPACmethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)/N=C/CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O4/c1-26-20(25)17(13-14-7-3-2-4-8-14)21-11-12-22-18(23)15-9-5-6-10-16(15)19(22)24/h2-11,17H,12-13H2,1H3/b21-11+
InChIKeyURKZSYTZAYMTLX-SRZZPIQSSA-N
MW350.37 g/mol
LogP2.14
Rot. Bonds6

About methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate

methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate (PubChem CID 12066633) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate
PubChem CID12066633
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namemethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)/N=C/CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O4/c1-26-20(25)17(13-14-7-3-2-4-8-14)21-11-12-22-18(23)15-9-5-6-10-16(15)19(22)24/h2-11,17H,12-13H2,1H3/b21-11+
InChIKeyURKZSYTZAYMTLX-SRZZPIQSSA-N
XLogP2.14
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
methyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
CID 4830198
methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
CID 136700661
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate
CID 2929077
methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate
CID 134821366
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl 2-methyl-3-phenylpropanoate
CID 11105919
(3S)-3-(1,3-dioxoisoindol-2-yl)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 165366864
methyl (E)-2-benzyl-6-methylhept-4-enoate
CID 10467112
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate (CID 12066633) is methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)/N=C/CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate?
The InChIKey is URKZSYTZAYMTLX-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-26-20(25)17(13-14-7-3-2-4-8-14)21-11-12-22-18(23)15-9-5-6-10-16(15)19(22)24/h2-11,17H,12-13H2,1H3/b21-11+.
What are the key properties of methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate?
methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate has a molecular weight of 350.37 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-dioxoisoindol-2-yl)ethylideneamino]-3-phenylpropanoate is sourced from PubChem (CID 12066633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).