benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate

C25H21N3O6 — CID 2897437

IUPACbenzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate
SMILESO=C(CNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H21N3O6/c29-23(34-17-18-8-3-1-4-9-18)16-26-25(31)22(27-24(30)20-11-5-2-6-12-20)15-19-10-7-13-21(14-19)28(32)33/h1-15H,16-17H2,(H,26,31)(H,27,30)
InChIKeyDIZIAKIAFLKRJQ-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.23
Rot. Bonds9

About benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate

benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate (PubChem CID 2897437) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate
PubChem CID2897437
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Namebenzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate
SMILESO=C(CNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H21N3O6/c29-23(34-17-18-8-3-1-4-9-18)16-26-25(31)22(27-24(30)20-11-5-2-6-12-20)15-19-10-7-13-21(14-19)28(32)33/h1-15H,16-17H2,(H,26,31)(H,27,30)
InChIKeyDIZIAKIAFLKRJQ-UHFFFAOYSA-N
XLogP3.23
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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[2-(4-Nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
(S)-2-[(Naphthalene-1-carbonyl)-amino]-3-(4-nitro-phenyl)-propionic acid benzyl ester
CID 44281789
N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide
CID 58357452
3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide
CID 58357512
3-Nitrobenzyl 3-(propionylamino)benzoate
CID 891541
4-nitrobenzyl N-(4-tert-butylbenzoyl)glycinate
CID 1309979

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate (CID 2897437) is benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate is O=C(CNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate?
The InChIKey is DIZIAKIAFLKRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c29-23(34-17-18-8-3-1-4-9-18)16-26-25(31)22(27-24(30)20-11-5-2-6-12-20)15-19-10-7-13-21(14-19)28(32)33/h1-15H,16-17H2,(H,26,31)(H,27,30).
What are the key properties of benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate?
benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate has a molecular weight of 459.46 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 2897437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).