methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate

C23H22N2O7 — CID 136833662

IUPACmethyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
SMILESCOC(=O)C(C1=N/C(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc21)=C(C)O
InChIInChI=1S/C23H22N2O7/c1-12(26)18(23(28)32-5)19-14-8-6-7-9-15(14)21(24-19)25-22(27)13-10-16(29-2)20(31-4)17(11-13)30-3/h6-11,26H,1-5H3/b18-12?,25-21-
InChIKeyUUVGRRTWMPWFMA-YPCMFJALSA-N
MW438.44 g/mol
LogP3.11
Rot. Bonds6

About methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate

methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate (PubChem CID 136833662) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
PubChem CID136833662
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Namemethyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
SMILESCOC(=O)C(C1=N/C(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc21)=C(C)O
InChIInChI=1S/C23H22N2O7/c1-12(26)18(23(28)32-5)19-14-8-6-7-9-15(14)21(24-19)25-22(27)13-10-16(29-2)20(31-4)17(11-13)30-3/h6-11,26H,1-5H3/b18-12?,25-21-
InChIKeyUUVGRRTWMPWFMA-YPCMFJALSA-N
XLogP3.11
TPSA116.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
CID 135603723
methyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
CID 135556800
methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate
CID 135535387
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione
CID 24750378
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(3-phenylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364048
3,4,5-trimethoxy-N'-(4-oxo-4-phenylbutanoyl)benzohydrazide
CID 9399555
3,4,5-trimethoxy-N-[(E)-1-(4-phenylphenyl)ethylideneamino]benzamide
CID 6005452
N-[2-(benzamidocarbamoyl)phenyl]-3,4,5-trimethoxybenzamide
CID 126008715
N'-acridin-9-yl-3,4,5-trimethoxybenzohydrazide
CID 3138565
N-(1,3-dioxoisoindol-2-yl)-3,4,5-trimethoxybenzamide
CID 1008664

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate?
The IUPAC name of methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate (CID 136833662) is methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate.
What is the SMILES notation for methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate?
The canonical SMILES for methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate is COC(=O)C(C1=N/C(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc21)=C(C)O.
What is the InChIKey of methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate?
The InChIKey is UUVGRRTWMPWFMA-YPCMFJALSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-12(26)18(23(28)32-5)19-14-8-6-7-9-15(14)21(24-19)25-22(27)13-10-16(29-2)20(31-4)17(11-13)30-3/h6-11,26H,1-5H3/b18-12?,25-21-.
What are the key properties of methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate?
methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate has a molecular weight of 438.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate is sourced from PubChem (CID 136833662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).