methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate

C22H18N2O4 — CID 135535386

IUPACmethyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate
SMILESCOC(=O)/C(C1=N/C(=N\C(=O)/C=C/c2ccccc2)c2ccccc21)=C(\C)O
InChIInChI=1S/C22H18N2O4/c1-14(25)19(22(27)28-2)20-16-10-6-7-11-17(16)21(24-20)23-18(26)13-12-15-8-4-3-5-9-15/h3-13,25H,1-2H3/b13-12+,19-14+,23-21-
InChIKeyPYIFLHBOCOGYNH-JFYLIJPZSA-N
MW374.40 g/mol
LogP3.48
Rot. Bonds4

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

methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate (PubChem CID 135535386) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate
PubChem CID135535386
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Namemethyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate
SMILESCOC(=O)/C(C1=N/C(=N\C(=O)/C=C/c2ccccc2)c2ccccc21)=C(\C)O
InChIInChI=1S/C22H18N2O4/c1-14(25)19(22(27)28-2)20-16-10-6-7-11-17(16)21(24-20)23-18(26)13-12-15-8-4-3-5-9-15/h3-13,25H,1-2H3/b13-12+,19-14+,23-21-
InChIKeyPYIFLHBOCOGYNH-JFYLIJPZSA-N
XLogP3.48
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.48
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

tert-butyl (E)-3-hydroxy-2-[3-(3-phenylprop-2-enoylimino)isoindol-1-yl]but-2-enoate
CID 135625508
tert-butyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate
CID 135535426
methyl (E)-3-hydroxy-2-[3-(4-methylbenzoyl)iminoisoindol-1-yl]but-2-enoate
CID 135535387
methyl (E)-3-hydroxy-2-[3-(4-methoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
CID 135556800
methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate
CID 135938648
(3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid
CID 14911167
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
CID 23634618
methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate
CID 87484967
methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate
CID 7072066
methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
CID 90880390
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate (CID 135535386) is methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate is COC(=O)/C(C1=N/C(=N\C(=O)/C=C/c2ccccc2)c2ccccc21)=C(\C)O.
What is the InChIKey of methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate?
The InChIKey is PYIFLHBOCOGYNH-JFYLIJPZSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-14(25)19(22(27)28-2)20-16-10-6-7-11-17(16)21(24-20)23-18(26)13-12-15-8-4-3-5-9-15/h3-13,25H,1-2H3/b13-12+,19-14+,23-21-.
What are the key properties of methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate?
methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate has a molecular weight of 374.40 g/mol, XLogP of 3.48, 4 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-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate is sourced from PubChem (CID 135535386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).