benzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate

C26H22N2O4 — CID 54125717

IUPACbenzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate
SMILESNc1ccccc1C=CCC(C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H22N2O4/c27-22-15-7-4-11-19(22)12-8-16-23(26(31)32-17-18-9-2-1-3-10-18)28-24(29)20-13-5-6-14-21(20)25(28)30/h1-15,23H,16-17,27H2
InChIKeyNQUSOAKNNCOTCF-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.08
Rot. Bonds7

About benzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate

benzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate (PubChem CID 54125717) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is benzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate.

Molecular Properties

Compound Namebenzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate
PubChem CID54125717
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Namebenzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate
SMILESNc1ccccc1C=CCC(C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H22N2O4/c27-22-15-7-4-11-19(22)12-8-16-23(26(31)32-17-18-9-2-1-3-10-18)28-24(29)20-13-5-6-14-21(20)25(28)30/h1-15,23H,16-17,27H2
InChIKeyNQUSOAKNNCOTCF-UHFFFAOYSA-N
XLogP4.08
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate
CID 11101593
benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate
CID 10763243
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
(2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 5105935
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
CID 175431597
(E)-4-(2-aminophenyl)but-3-enoic acid
CID 50852404
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3336690

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate?
The IUPAC name of benzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate (CID 54125717) is benzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate.
What is the SMILES notation for benzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate?
The canonical SMILES for benzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate is Nc1ccccc1C=CCC(C(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate?
The InChIKey is NQUSOAKNNCOTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c27-22-15-7-4-11-19(22)12-8-16-23(26(31)32-17-18-9-2-1-3-10-18)28-24(29)20-13-5-6-14-21(20)25(28)30/h1-15,23H,16-17,27H2.
What are the key properties of benzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate?
benzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate has a molecular weight of 426.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(2-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoate is sourced from PubChem (CID 54125717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).