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

C22H17NO4 — CID 50888339

IUPAC(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H17NO4/c24-22(27-16-19-10-14-21(15-11-19)23(25)26)20-12-8-18(9-13-20)7-6-17-4-2-1-3-5-17/h1-15H,16H2/b7-6+
InChIKeyGUINDCVULYOKKK-VOTSOKGWSA-N
MW359.38 g/mol
LogP5.12
Rot. Bonds6

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

(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate (PubChem CID 50888339) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
PubChem CID50888339
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H17NO4/c24-22(27-16-19-10-14-21(15-11-19)23(25)26)20-12-8-18(9-13-20)7-6-17-4-2-1-3-5-17/h1-15H,16H2/b7-6+
InChIKeyGUINDCVULYOKKK-VOTSOKGWSA-N
XLogP5.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.38
LogP ≤ 55.12
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

(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
benzyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410542
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
CID 84602222
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 (4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate (CID 50888339) is (4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate?
The InChIKey is GUINDCVULYOKKK-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H17NO4/c24-22(27-16-19-10-14-21(15-11-19)23(25)26)20-12-8-18(9-13-20)7-6-17-4-2-1-3-5-17/h1-15H,16H2/b7-6+.
What are the key properties of (4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate?
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate has a molecular weight of 359.38 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate is sourced from PubChem (CID 50888339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).