methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate

C18H15NO5 — CID 70633561

IUPACmethyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate
SMILESCOC(=O)C(C(=O)/C=C/c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15NO5/c1-24-18(21)17(14-8-5-9-15(12-14)19(22)23)16(20)11-10-13-6-3-2-4-7-13/h2-12,17H,1H3/b11-10+
InChIKeyIIBRJIBXJKNVBZ-ZHACJKMWSA-N
MW325.32 g/mol
LogP3.13
Rot. Bonds6

About methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate

methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate (PubChem CID 70633561) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate
PubChem CID70633561
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Namemethyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate
SMILESCOC(=O)C(C(=O)/C=C/c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15NO5/c1-24-18(21)17(14-8-5-9-15(12-14)19(22)23)16(20)11-10-13-6-3-2-4-7-13/h2-12,17H,1H3/b11-10+
InChIKeyIIBRJIBXJKNVBZ-ZHACJKMWSA-N
XLogP3.13
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 ≤ 53.13
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329
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CID 26975254
1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene
CID 173069313
3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955761
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
CID 2286982
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8517547
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one
CID 92900023
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate?
The IUPAC name of methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate (CID 70633561) is methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate.
What is the SMILES notation for methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate?
The canonical SMILES for methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate is COC(=O)C(C(=O)/C=C/c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate?
The InChIKey is IIBRJIBXJKNVBZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H15NO5/c1-24-18(21)17(14-8-5-9-15(12-14)19(22)23)16(20)11-10-13-6-3-2-4-7-13/h2-12,17H,1H3/b11-10+.
What are the key properties of methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate?
methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate has a molecular weight of 325.32 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate is sourced from PubChem (CID 70633561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).