ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate

C18H15NO5 — CID 6421997

IUPACethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C18H15NO5/c1-2-24-18(21)15(17(20)13-8-4-3-5-9-13)12-14-10-6-7-11-16(14)19(22)23/h3-12H,2H2,1H3/b15-12+
InChIKeyDWRIXGMCPXRTRU-NTCAYCPXSA-N
MW325.32 g/mol
LogP3.42
Rot. Bonds6

About ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate

ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 6421997) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
PubChem CID6421997
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Nameethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C18H15NO5/c1-2-24-18(21)15(17(20)13-8-4-3-5-9-13)12-14-10-6-7-11-16(14)19(22)23/h3-12H,2H2,1H3/b15-12+
InChIKeyDWRIXGMCPXRTRU-NTCAYCPXSA-N
XLogP3.42
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 6477117
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (Z)-2-fluoro-3-(2-nitrophenyl)prop-2-enoate
CID 121222967
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate
CID 159738810
ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate
CID 117059633
nonyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844787
octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844785
diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate
CID 57015316

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate (CID 6421997) is ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is DWRIXGMCPXRTRU-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H15NO5/c1-2-24-18(21)15(17(20)13-8-4-3-5-9-13)12-14-10-6-7-11-16(14)19(22)23/h3-12H,2H2,1H3/b15-12+.
What are the key properties of ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate?
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 325.32 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6421997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).