3-[4-(4-nitrophenoxy)phenyl]propanoic acid

C15H13NO5 — CID 91871996

IUPAC3-[4-(4-nitrophenoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO5/c17-15(18)10-3-11-1-6-13(7-2-11)21-14-8-4-12(5-9-14)16(19)20/h1-2,4-9H,3,10H2,(H,17,18)
InChIKeyRXJVITDZRMWCDB-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.40
Rot. Bonds6

About 3-[4-(4-nitrophenoxy)phenyl]propanoic acid

3-[4-(4-nitrophenoxy)phenyl]propanoic acid (PubChem CID 91871996) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-[4-(4-nitrophenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-nitrophenoxy)phenyl]propanoic acid
PubChem CID91871996
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name3-[4-(4-nitrophenoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO5/c17-15(18)10-3-11-1-6-13(7-2-11)21-14-8-4-12(5-9-14)16(19)20/h1-2,4-9H,3,10H2,(H,17,18)
InChIKeyRXJVITDZRMWCDB-UHFFFAOYSA-N
XLogP3.40
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
3-(4-nitrophenyl)propanoate
CID 6923582
ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
CID 159201025
3-[4-(4-cyanophenoxy)phenyl]propanoic acid
CID 116996810
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
3-[4-[(4-phenoxyphenyl)methyl]phenyl]propanoic acid
CID 11659982
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
5-(4-nitrophenyl)-4-oxopentanoic acid
CID 54077225
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
[1-amino-3-(4-nitrophenyl)propylidene]carbamic acid
CID 57357003

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-nitrophenoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-(4-nitrophenoxy)phenyl]propanoic acid (CID 91871996) is 3-[4-(4-nitrophenoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(4-nitrophenoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(4-nitrophenoxy)phenyl]propanoic acid is O=C(O)CCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-[4-(4-nitrophenoxy)phenyl]propanoic acid?
The InChIKey is RXJVITDZRMWCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c17-15(18)10-3-11-1-6-13(7-2-11)21-14-8-4-12(5-9-14)16(19)20/h1-2,4-9H,3,10H2,(H,17,18).
What are the key properties of 3-[4-(4-nitrophenoxy)phenyl]propanoic acid?
3-[4-(4-nitrophenoxy)phenyl]propanoic acid has a molecular weight of 287.27 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-nitrophenoxy)phenyl]propanoic acid is sourced from PubChem (CID 91871996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).