methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate

C16H13NO4 — CID 6300586

IUPACmethyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO4/c1-21-16(18)15-5-3-2-4-13(15)9-6-12-7-10-14(11-8-12)17(19)20/h2-11H,1H3/b9-6+
InChIKeyQXFIFHNHKUZQRY-RMKNXTFCSA-N
MW283.28 g/mol
LogP3.55
Rot. Bonds4

About methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate

methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate (PubChem CID 6300586) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
PubChem CID6300586
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Namemethyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO4/c1-21-16(18)15-5-3-2-4-13(15)9-6-12-7-10-14(11-8-12)17(19)20/h2-11H,1H3/b9-6+
InChIKeyQXFIFHNHKUZQRY-RMKNXTFCSA-N
XLogP3.55
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 17187188
methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
CID 5383028
methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate
CID 68691464
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
methyl 2-[2-(3-methoxyphenyl)ethenyl]benzoate
CID 170944144
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
ethyl 4-nitro-2-(2-phenylethenyl)benzoate
CID 70188435
ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate
CID 21190867
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate?
The IUPAC name of methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate (CID 6300586) is methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate?
The canonical SMILES for methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate is COC(=O)c1ccccc1/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate?
The InChIKey is QXFIFHNHKUZQRY-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H13NO4/c1-21-16(18)15-5-3-2-4-13(15)9-6-12-7-10-14(11-8-12)17(19)20/h2-11H,1H3/b9-6+.
What are the key properties of methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate?
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate has a molecular weight of 283.28 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate is sourced from PubChem (CID 6300586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).