methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate

C17H13NO5 — CID 3918365

IUPACmethyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H13NO5/c1-23-17(20)14-5-2-12(3-6-14)4-11-16(19)13-7-9-15(10-8-13)18(21)22/h2-11H,1H3
InChIKeyLTAVNMSNCGJYBH-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.28
Rot. Bonds5

About methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate

methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate (PubChem CID 3918365) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
PubChem CID3918365
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Namemethyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H13NO5/c1-23-17(20)14-5-2-12(3-6-14)4-11-16(19)13-7-9-15(10-8-13)18(21)22/h2-11H,1H3
InChIKeyLTAVNMSNCGJYBH-UHFFFAOYSA-N
XLogP3.28
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124996
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
(E)-3-(4-bromo-3-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 25214121
methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 158867774
methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
CID 5055933

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate (CID 3918365) is methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is LTAVNMSNCGJYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-23-17(20)14-5-2-12(3-6-14)4-11-16(19)13-7-9-15(10-8-13)18(21)22/h2-11H,1H3.
What are the key properties of methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 311.29 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 3918365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).