ethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate

C30H27N3O6 — CID 3112994

IUPACethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCOC(=O)C(Cc1ccc(NC(=O)C(=Cc2ccccc2)NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H27N3O6/c1-3-39-30(38)26(33-28(36)23-11-7-8-12-24(23)29(33)37)18-21-13-15-22(16-14-21)32-27(35)25(31-19(2)34)17-20-9-5-4-6-10-20/h4-17,26H,3,18H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyDQYKTOCQVPMCRF-UHFFFAOYSA-N
MW525.56 g/mol
LogP3.57
Rot. Bonds9

About ethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate

ethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 3112994) has the molecular formula C30H27N3O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is ethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID3112994
Molecular FormulaC30H27N3O6
Molecular Weight525.56 g/mol
Exact Mass525.19
IUPAC Nameethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCOC(=O)C(Cc1ccc(NC(=O)C(=Cc2ccccc2)NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H27N3O6/c1-3-39-30(38)26(33-28(36)23-11-7-8-12-24(23)29(33)37)18-21-13-15-22(16-14-21)32-27(35)25(31-19(2)34)17-20-9-5-4-6-10-20/h4-17,26H,3,18H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyDQYKTOCQVPMCRF-UHFFFAOYSA-N
XLogP3.57
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-N-(4-acetamidophenyl)-3-phenylprop-2-enamide
CID 3527723
(Z)-2-acetamido-3-phenyl-N-(4-phenylphenyl)prop-2-enamide
CID 9206311
(Z)-2-acetamido-3-phenyl-N-(4-propoxyphenyl)prop-2-enamide
CID 8767931
(Z)-2-acetamido-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
CID 5371270
(Z)-2-acetamido-N-[4-(2-ethoxyethoxy)phenyl]-3-phenylprop-2-enamide
CID 17130603
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-ylpropanoate
CID 101149454
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate
CID 169354571
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
(E)-2-acetamido-N-[4-(difluoromethoxy)phenyl]-3-phenylprop-2-enamide
CID 34033287
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate
CID 2296419
ethyl 4-[[3-phenyl-2-(3-phenylprop-2-enoylamino)prop-2-enoyl]amino]benzoate
CID 1327921

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of ethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 3112994) is ethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for ethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate is CCOC(=O)C(Cc1ccc(NC(=O)C(=Cc2ccccc2)NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is DQYKTOCQVPMCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O6/c1-3-39-30(38)26(33-28(36)23-11-7-8-12-24(23)29(33)37)18-21-13-15-22(16-14-21)32-27(35)25(31-19(2)34)17-20-9-5-4-6-10-20/h4-17,26H,3,18H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of ethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
ethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 525.56 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 3112994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).