methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate

C21H18N2O4 — CID 135535387

IUPACmethyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate
SMILESCOC(=O)/C(C1=N/C(=N\C(=O)c2ccc(C)cc2)c2ccccc21)=C(\C)O
InChIInChI=1S/C21H18N2O4/c1-12-8-10-14(11-9-12)20(25)23-19-16-7-5-4-6-15(16)18(22-19)17(13(2)24)21(26)27-3/h4-11,24H,1-3H3/b17-13+,23-19-
InChIKeyNSAZNLUYHGHMKO-BNIUEJHNSA-N
MW362.39 g/mol
LogP3.39
Rot. Bonds3

About methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate

methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate (PubChem CID 135535387) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate
PubChem CID135535387
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Namemethyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate
SMILESCOC(=O)/C(C1=N/C(=N\C(=O)c2ccc(C)cc2)c2ccccc21)=C(\C)O
InChIInChI=1S/C21H18N2O4/c1-12-8-10-14(11-9-12)20(25)23-19-16-7-5-4-6-15(16)18(22-19)17(13(2)24)21(26)27-3/h4-11,24H,1-3H3/b17-13+,23-19-
InChIKeyNSAZNLUYHGHMKO-BNIUEJHNSA-N
XLogP3.39
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
CID 135556800
methyl (Z)-2-[3-(4-chlorobenzoyl)iminoisoindol-1-yl]-3-hydroxybut-2-enoate
CID 135956185
methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate
CID 135938648
methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
CID 136833662
propan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
CID 135956241
methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate
CID 135535386
tert-butyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate
CID 135535426
methyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate
CID 10735231
4-methyl-N-(triphenyl-λ5-phosphanylidene)benzamide
CID 13438783
2-methoxy-2-oxoacetic acid;toluene
CID 159263355
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
methanol;methyl 4-methylbenzoate;toluene
CID 142226695

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate (CID 135535387) is methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate is COC(=O)/C(C1=N/C(=N\C(=O)c2ccc(C)cc2)c2ccccc21)=C(\C)O.
What is the InChIKey of methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate?
The InChIKey is NSAZNLUYHGHMKO-BNIUEJHNSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-12-8-10-14(11-9-12)20(25)23-19-16-7-5-4-6-15(16)18(22-19)17(13(2)24)21(26)27-3/h4-11,24H,1-3H3/b17-13+,23-19-.
What are the key properties of methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate?
methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate has a molecular weight of 362.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate is sourced from PubChem (CID 135535387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).