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

C21H18N2O5 — CID 135556800

IUPACmethyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
SMILESCOC(=O)/C(C1=N/C(=N\C(=O)c2ccc(OC)cc2)c2ccccc21)=C(\C)O
InChIInChI=1S/C21H18N2O5/c1-12(24)17(21(26)28-3)18-15-6-4-5-7-16(15)19(22-18)23-20(25)13-8-10-14(27-2)11-9-13/h4-11,24H,1-3H3/b17-12+,23-19-
InChIKeyCGQSXZOEFQBAPV-JFQRXXLASA-N
MW378.38 g/mol
LogP3.09
Rot. Bonds4

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

methyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate (PubChem CID 135556800) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
PubChem CID135556800
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namemethyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
SMILESCOC(=O)/C(C1=N/C(=N\C(=O)c2ccc(OC)cc2)c2ccccc21)=C(\C)O
InChIInChI=1S/C21H18N2O5/c1-12(24)17(21(26)28-3)18-15-6-4-5-7-16(15)19(22-18)23-20(25)13-8-10-14(27-2)11-9-13/h4-11,24H,1-3H3/b17-12+,23-19-
InChIKeyCGQSXZOEFQBAPV-JFQRXXLASA-N
XLogP3.09
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

propan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
CID 135956241
methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate
CID 135535387
methyl (Z)-2-[3-(4-chlorobenzoyl)iminoisoindol-1-yl]-3-hydroxybut-2-enoate
CID 135956185
methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
CID 136833662
methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate
CID 135938648
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-(4-methoxyphenyl)-2-methyl-3-phenylprop-2-enoate
CID 101149814
methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate
CID 91334689
1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate
CID 177419239
anisole;methyl 4-methoxybenzoate
CID 158093995
2-benzoyl-N'-(4-methoxybenzoyl)benzohydrazide
CID 585519

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate (CID 135556800) is methyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate is COC(=O)/C(C1=N/C(=N\C(=O)c2ccc(OC)cc2)c2ccccc21)=C(\C)O.
What is the InChIKey of methyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate?
The InChIKey is CGQSXZOEFQBAPV-JFQRXXLASA-N. The full InChI is InChI=1S/C21H18N2O5/c1-12(24)17(21(26)28-3)18-15-6-4-5-7-16(15)19(22-18)23-20(25)13-8-10-14(27-2)11-9-13/h4-11,24H,1-3H3/b17-12+,23-19-.
What are the key properties of methyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate?
methyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate has a molecular weight of 378.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate is sourced from PubChem (CID 135556800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).