2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid

C21H17NO5 — CID 67546640

IUPAC2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17NO5/c23-21(24)13-18-7-6-17(12-20(18)22(25)26)16-8-10-19(11-9-16)27-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,23,24)
InChIKeyXOJOTVJPGYZGBX-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.47
Rot. Bonds7

About 2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid

2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid (PubChem CID 67546640) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
PubChem CID67546640
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17NO5/c23-21(24)13-18-7-6-17(12-20(18)22(25)26)16-8-10-19(11-9-16)27-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,23,24)
InChIKeyXOJOTVJPGYZGBX-UHFFFAOYSA-N
XLogP4.47
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.47
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-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid
CID 91863265
2-(2,4-dinitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4298225
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
4-(2-nitro-4-phenylmethoxyphenyl)phenol
CID 66934266
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol
CID 158354163
2-[2-chloro-4-(3-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516199
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 123906033

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid?
The IUPAC name of 2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid (CID 67546640) is 2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid is O=C(O)Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid?
The InChIKey is XOJOTVJPGYZGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c23-21(24)13-18-7-6-17(12-20(18)22(25)26)16-8-10-19(11-9-16)27-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,23,24).
What are the key properties of 2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid?
2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid has a molecular weight of 363.37 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid is sourced from PubChem (CID 67546640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).