(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate

C16H13NO5 — CID 175471707

IUPAC(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO5/c18-16(11-6-13-4-2-1-3-5-13)22-12-21-15-9-7-14(8-10-15)17(19)20/h1-11H,12H2/b11-6+
InChIKeySXCSVTSFHKWRAD-IZZDOVSWSA-N
MW299.28 g/mol
LogP3.19
Rot. Bonds6

About (4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate

(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate (PubChem CID 175471707) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is (4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate
PubChem CID175471707
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO5/c18-16(11-6-13-4-2-1-3-5-13)22-12-21-15-9-7-14(8-10-15)17(19)20/h1-11H,12H2/b11-6+
InChIKeySXCSVTSFHKWRAD-IZZDOVSWSA-N
XLogP3.19
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate
CID 5027700
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
[4-[4-[[(E)-3-phenylprop-2-enoyl]oxymethoxy]phenyl]phenoxy]methyl 2-methylprop-2-enoate
CID 20728904
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91684590
(4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 98469177
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 7860648
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 9106962
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
(2-amino-2-oxo-1-phenylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 16961271

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of (4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate (CID 175471707) is (4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for (4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate?
The InChIKey is SXCSVTSFHKWRAD-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H13NO5/c18-16(11-6-13-4-2-1-3-5-13)22-12-21-15-9-7-14(8-10-15)17(19)20/h1-11H,12H2/b11-6+.
What are the key properties of (4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate?
(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate has a molecular weight of 299.28 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 175471707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).