2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid

C17H15NO6 — CID 91863265

IUPAC2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid
SMILESCC(=O)c1c(CC(=O)O)cc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO6/c1-11(19)17-13(8-16(20)21)7-14(9-15(17)18(22)23)24-10-12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H,20,21)
InChIKeyVNWJCKRMDYWESQ-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.00
Rot. Bonds7

About 2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid

2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid (PubChem CID 91863265) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid
PubChem CID91863265
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid
SMILESCC(=O)c1c(CC(=O)O)cc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO6/c1-11(19)17-13(8-16(20)21)7-14(9-15(17)18(22)23)24-10-12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H,20,21)
InChIKeyVNWJCKRMDYWESQ-UHFFFAOYSA-N
XLogP3.00
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 67546640
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
4-(2-acetyl-6-nitro-4-phenylmethoxyphenyl)but-2-enoic acid
CID 174500472
2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid
CID 141320097
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol
CID 158354163
1-[2-ethyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethanone
CID 91864206
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid?
The IUPAC name of 2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid (CID 91863265) is 2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid?
The canonical SMILES for 2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid is CC(=O)c1c(CC(=O)O)cc(OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid?
The InChIKey is VNWJCKRMDYWESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-11(19)17-13(8-16(20)21)7-14(9-15(17)18(22)23)24-10-12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H,20,21).
What are the key properties of 2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid?
2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid has a molecular weight of 329.31 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid is sourced from PubChem (CID 91863265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).