methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate

C17H13NO6 — CID 2404751

IUPACmethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H13NO6/c1-23-17(20)13-5-9-15(10-6-13)24-16(19)11-4-12-2-7-14(8-3-12)18(21)22/h2-11H,1H3/b11-4+
InChIKeyUZZVDEJJOSBGDB-NYYWCZLTSA-N
MW327.29 g/mol
LogP3.00
Rot. Bonds5

About methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate

methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate (PubChem CID 2404751) has the molecular formula C17H13NO6 and a molecular weight of 327.29 g/mol. Its IUPAC name is methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
PubChem CID2404751
Molecular FormulaC17H13NO6
Molecular Weight327.29 g/mol
Exact Mass327.07
IUPAC Namemethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H13NO6/c1-23-17(20)13-5-9-15(10-6-13)24-16(19)11-4-12-2-7-14(8-3-12)18(21)22/h2-11H,1H3/b11-4+
InChIKeyUZZVDEJJOSBGDB-NYYWCZLTSA-N
XLogP3.00
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate
CID 8765861
[4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5233463
[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 132584465
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2397320
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124996
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate?
The IUPAC name of methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate (CID 2404751) is methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate.
What is the SMILES notation for methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate?
The canonical SMILES for methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate is COC(=O)c1ccc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate?
The InChIKey is UZZVDEJJOSBGDB-NYYWCZLTSA-N. The full InChI is InChI=1S/C17H13NO6/c1-23-17(20)13-5-9-15(10-6-13)24-16(19)11-4-12-2-7-14(8-3-12)18(21)22/h2-11H,1H3/b11-4+.
What are the key properties of methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate?
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate has a molecular weight of 327.29 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate is sourced from PubChem (CID 2404751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).