2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate

C17H14ClNO5 — CID 9106962

IUPAC2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCOc1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO5/c18-14-2-1-3-16(12-14)23-10-11-24-17(20)9-6-13-4-7-15(8-5-13)19(21)22/h1-9,12H,10-11H2/b9-6+
InChIKeyVMYOLOHCVOIYRP-RMKNXTFCSA-N
MW347.75 g/mol
LogP3.88
Rot. Bonds7

About 2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate

2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 9106962) has the molecular formula C17H14ClNO5 and a molecular weight of 347.75 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID9106962
Molecular FormulaC17H14ClNO5
Molecular Weight347.75 g/mol
Exact Mass347.06
IUPAC Name2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCOc1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO5/c18-14-2-1-3-16(12-14)23-10-11-24-17(20)9-6-13-4-7-15(8-5-13)19(21)22/h1-9,12H,10-11H2/b9-6+
InChIKeyVMYOLOHCVOIYRP-RMKNXTFCSA-N
XLogP3.88
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 42374187
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
2-(3-chlorophenoxy)ethyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617759
2-(3-chlorophenoxy)-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 7039861
(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate
CID 175471707
prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91685568
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3127033

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate (CID 9106962) is 2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCOc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is VMYOLOHCVOIYRP-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H14ClNO5/c18-14-2-1-3-16(12-14)23-10-11-24-17(20)9-6-13-4-7-15(8-5-13)19(21)22/h1-9,12H,10-11H2/b9-6+.
What are the key properties of 2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 347.75 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 9106962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).