[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C20H18N2O6 — CID 7852571

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H18N2O6/c1-2-19(24)21-16-8-6-15(7-9-16)18(23)13-28-20(25)12-5-14-3-10-17(11-4-14)22(26)27/h3-12H,2,13H2,1H3,(H,21,24)/b12-5+
InChIKeyDYJNMOWTYXHRRP-LFYBBSHMSA-N
MW382.37 g/mol
LogP3.38
Rot. Bonds8

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7852571) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7852571
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H18N2O6/c1-2-19(24)21-16-8-6-15(7-9-16)18(23)13-28-20(25)12-5-14-3-10-17(11-4-14)22(26)27/h3-12H,2,13H2,1H3,(H,21,24)/b12-5+
InChIKeyDYJNMOWTYXHRRP-LFYBBSHMSA-N
XLogP3.38
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.38
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

[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4644821
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808429
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966283
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852555
[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981216
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 40580455
N-(4-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
CID 9395370
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508614
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5204131

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7852571) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is CCC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is DYJNMOWTYXHRRP-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-2-19(24)21-16-8-6-15(7-9-16)18(23)13-28-20(25)12-5-14-3-10-17(11-4-14)22(26)27/h3-12H,2,13H2,1H3,(H,21,24)/b12-5+.
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 382.37 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7852571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).