2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

C18H13ClN2O5 — CID 42374187

IUPAC2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESN#Cc1ccc(OCCOC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H13ClN2O5/c19-16-7-3-13(11-17(16)21(23)24)4-8-18(22)26-10-9-25-15-5-1-14(12-20)2-6-15/h1-8,11H,9-10H2/b8-4+
InChIKeyUUEJLBZGGWBQMF-XBXARRHUSA-N
MW372.76 g/mol
LogP3.76
Rot. Bonds7

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

2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (PubChem CID 42374187) has the molecular formula C18H13ClN2O5 and a molecular weight of 372.76 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
PubChem CID42374187
Molecular FormulaC18H13ClN2O5
Molecular Weight372.76 g/mol
Exact Mass372.05
IUPAC Name2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESN#Cc1ccc(OCCOC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H13ClN2O5/c19-16-7-3-13(11-17(16)21(23)24)4-8-18(22)26-10-9-25-15-5-1-14(12-20)2-6-15/h1-8,11H,9-10H2/b8-4+
InChIKeyUUEJLBZGGWBQMF-XBXARRHUSA-N
XLogP3.76
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 4811033
4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 6213980
3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 52643830
2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 9106962
4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile
CID 43350403
2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate
CID 5027700
3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide
CID 55597545
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486343
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 52614187

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (CID 42374187) is 2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is N#Cc1ccc(OCCOC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The InChIKey is UUEJLBZGGWBQMF-XBXARRHUSA-N. The full InChI is InChI=1S/C18H13ClN2O5/c19-16-7-3-13(11-17(16)21(23)24)4-8-18(22)26-10-9-25-15-5-1-14(12-20)2-6-15/h1-8,11H,9-10H2/b8-4+.
What are the key properties of 2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate has a molecular weight of 372.76 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 42374187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).