3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid

C22H19NO5 — CID 24804842

IUPAC3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid
SMILESO=C(O)CCc1cc(-c2ccccc2[N+](=O)[O-])ccc1OCc1ccccc1
InChIInChI=1S/C22H19NO5/c24-22(25)13-11-18-14-17(19-8-4-5-9-20(19)23(26)27)10-12-21(18)28-15-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2,(H,24,25)
InChIKeySJDZQKLQMDRRDC-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.86
Rot. Bonds8

About 3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid

3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid (PubChem CID 24804842) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid
PubChem CID24804842
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid
SMILESO=C(O)CCc1cc(-c2ccccc2[N+](=O)[O-])ccc1OCc1ccccc1
InChIInChI=1S/C22H19NO5/c24-22(25)13-11-18-14-17(19-8-4-5-9-20(19)23(26)27)10-12-21(18)28-15-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2,(H,24,25)
InChIKeySJDZQKLQMDRRDC-UHFFFAOYSA-N
XLogP4.86
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.86
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

bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
4-(2-nitro-4-phenylmethoxyphenyl)phenol
CID 66934266
2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 67546640
3-(2-ethoxy-5-phenylphenyl)propanoic acid
CID 83969109
3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid
CID 67443166
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
2-(4-bromo-2-nitro-6-phenylmethoxyphenyl)acetamide
CID 91054611
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid
CID 68826828
2-[2-chloro-4-(2-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516188

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid?
The IUPAC name of 3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid (CID 24804842) is 3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid is O=C(O)CCc1cc(-c2ccccc2[N+](=O)[O-])ccc1OCc1ccccc1.
What is the InChIKey of 3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid?
The InChIKey is SJDZQKLQMDRRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c24-22(25)13-11-18-14-17(19-8-4-5-9-20(19)23(26)27)10-12-21(18)28-15-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2,(H,24,25).
What are the key properties of 3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid?
3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid has a molecular weight of 377.40 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid is sourced from PubChem (CID 24804842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).