3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid

C18H15NO6 — CID 52794052

IUPAC3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1cccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H15NO6/c20-17(14-5-7-15(8-6-14)19(23)24)9-4-13-2-1-3-16(12-13)25-11-10-18(21)22/h1-9,12H,10-11H2,(H,21,22)/b9-4+
InChIKeyHFPYOZUZNHGJLX-RUDMXATFSA-N
MW341.32 g/mol
LogP3.34
Rot. Bonds8

About 3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid

3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid (PubChem CID 52794052) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is 3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
PubChem CID52794052
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Name3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1cccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H15NO6/c20-17(14-5-7-15(8-6-14)19(23)24)9-4-13-2-1-3-16(12-13)25-11-10-18(21)22/h1-9,12H,10-11H2,(H,21,22)/b9-4+
InChIKeyHFPYOZUZNHGJLX-RUDMXATFSA-N
XLogP3.34
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid
CID 60603007
[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate
CID 102448753
[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
CID 102448759
3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722
(E)-3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6021810
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
3-[3-[3-oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid
CID 75941447
N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
CID 47078571
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 52614187
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 52694951
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The IUPAC name of 3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid (CID 52794052) is 3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid is O=C(O)CCOc1cccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The InChIKey is HFPYOZUZNHGJLX-RUDMXATFSA-N. The full InChI is InChI=1S/C18H15NO6/c20-17(14-5-7-15(8-6-14)19(23)24)9-4-13-2-1-3-16(12-13)25-11-10-18(21)22/h1-9,12H,10-11H2,(H,21,22)/b9-4+.
What are the key properties of 3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid has a molecular weight of 341.32 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 52794052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).