benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate

C21H16N2O6 — CID 1291915

IUPACbenzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(OCc1ccccc1)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
InChIInChI=1S/C21H16N2O6/c24-20(19-10-5-11-28-19)22-18(13-16-8-4-9-17(12-16)23(26)27)21(25)29-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,22,24)
InChIKeyGTKHFOHAZVSNOX-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.70
Rot. Bonds7

About benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate

benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 1291915) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID1291915
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Namebenzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(OCc1ccccc1)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
InChIInChI=1S/C21H16N2O6/c24-20(19-10-5-11-28-19)22-18(13-16-8-4-9-17(12-16)23(26)27)21(25)29-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,22,24)
InChIKeyGTKHFOHAZVSNOX-UHFFFAOYSA-N
XLogP3.70
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
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

ethyl (E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 6054731
methyl (E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 5415762
methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 887235
benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2885205
N-[(E)-3-anilino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5442602
(2S)-2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 142711759
2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2885080
methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 1312716
N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5295246
N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 6045062
N-[3-(benzylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1330234
2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate
CID 7007049

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate (CID 1291915) is benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate is O=C(OCc1ccccc1)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1.
What is the InChIKey of benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is GTKHFOHAZVSNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c24-20(19-10-5-11-28-19)22-18(13-16-8-4-9-17(12-16)23(26)27)21(25)29-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,22,24).
What are the key properties of benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate?
benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 392.37 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 1291915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).