3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid

C18H14N2O5 — CID 60603007

IUPAC3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid
SMILESN#C/C(=C/c1cccc(OCCC(=O)O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O5/c19-12-15(14-4-6-16(7-5-14)20(23)24)10-13-2-1-3-17(11-13)25-9-8-18(21)22/h1-7,10-11H,8-9H2,(H,21,22)/b15-10-
InChIKeyHTHRXGJPNNNQGR-GDNBJRDFSA-N
MW338.32 g/mol
LogP3.51
Rot. Bonds7

About 3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid

3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid (PubChem CID 60603007) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid
PubChem CID60603007
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid
SMILESN#C/C(=C/c1cccc(OCCC(=O)O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O5/c19-12-15(14-4-6-16(7-5-14)20(23)24)10-13-2-1-3-17(11-13)25-9-8-18(21)22/h1-7,10-11H,8-9H2,(H,21,22)/b15-10-
InChIKeyHTHRXGJPNNNQGR-GDNBJRDFSA-N
XLogP3.51
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 52794052
(E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126349888
N-(3-chloro-4-methylphenyl)-2-[3-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide
CID 1295866
2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 2973439
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 39115388
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062
(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 966542
3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid
CID 71882429
2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2952259
(E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219154
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
(Z)-3-(6-methoxynaphthalen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 6213565

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid?
The IUPAC name of 3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid (CID 60603007) is 3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid is N#C/C(=C/c1cccc(OCCC(=O)O)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid?
The InChIKey is HTHRXGJPNNNQGR-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H14N2O5/c19-12-15(14-4-6-16(7-5-14)20(23)24)10-13-2-1-3-17(11-13)25-9-8-18(21)22/h1-7,10-11H,8-9H2,(H,21,22)/b15-10-.
What are the key properties of 3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid?
3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid has a molecular weight of 338.32 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid is sourced from PubChem (CID 60603007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).