propan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate

C23H22N2O5 — CID 135956241

IUPACpropan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
SMILESCOc1ccc(C(=O)/N=C2\N=C(/C(C(=O)OC(C)C)=C(\C)O)c3ccccc32)cc1
InChIInChI=1S/C23H22N2O5/c1-13(2)30-23(28)19(14(3)26)20-17-7-5-6-8-18(17)21(24-20)25-22(27)15-9-11-16(29-4)12-10-15/h5-13,26H,1-4H3/b19-14-,25-21-
InChIKeyGGNWLXMMIOIKFU-ATQQDBMQSA-N
MW406.44 g/mol
LogP3.87
Rot. Bonds5

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

propan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate (PubChem CID 135956241) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is propan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
PubChem CID135956241
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Namepropan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
SMILESCOc1ccc(C(=O)/N=C2\N=C(/C(C(=O)OC(C)C)=C(\C)O)c3ccccc32)cc1
InChIInChI=1S/C23H22N2O5/c1-13(2)30-23(28)19(14(3)26)20-17-7-5-6-8-18(17)21(24-20)25-22(27)15-9-11-16(29-4)12-10-15/h5-13,26H,1-4H3/b19-14-,25-21-
InChIKeyGGNWLXMMIOIKFU-ATQQDBMQSA-N
XLogP3.87
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.87
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

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
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
propan-2-yl 2-(4-methoxyphenyl)imino-2-phenylacetate
CID 102078697
(4-methoxyphenyl)-(2-propan-2-ylphenyl)methanone
CID 23404431
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
(4-methoxyphenyl)-[4-(4-phenylphenoxy)phenyl]methanone
CID 146206951
acetic acid;4-[1-(4-methoxyphenyl)-2,2-diphenylethenyl]phenol
CID 71403634
propan-2-yl N-(4-methoxybenzoyl)pyrrolidine-1-carboximidate
CID 7362057
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7815167
5-(4-methoxyphenyl)-3-[methoxy(phenyl)methyl]-5-phenylpenta-3,4-dien-2-one
CID 102174292

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate (CID 135956241) is propan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate is COc1ccc(C(=O)/N=C2\N=C(/C(C(=O)OC(C)C)=C(\C)O)c3ccccc32)cc1.
What is the InChIKey of propan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate?
The InChIKey is GGNWLXMMIOIKFU-ATQQDBMQSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-13(2)30-23(28)19(14(3)26)20-17-7-5-6-8-18(17)21(24-20)25-22(27)15-9-11-16(29-4)12-10-15/h5-13,26H,1-4H3/b19-14-,25-21-.
What are the key properties of propan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate?
propan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate has a molecular weight of 406.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate is sourced from PubChem (CID 135956241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).