2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid

C16H14N2O6 — CID 17172350

IUPAC2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid
SMILESCc1ccc(C(=O)Nc2ccc(OCC(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6/c1-10-2-3-11(8-14(10)18(22)23)16(21)17-12-4-6-13(7-5-12)24-9-15(19)20/h2-8H,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyUKTLXNXELOSGFC-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.62
Rot. Bonds6

About 2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid

2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid (PubChem CID 17172350) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid
PubChem CID17172350
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid
SMILESCc1ccc(C(=O)Nc2ccc(OCC(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6/c1-10-2-3-11(8-14(10)18(22)23)16(21)17-12-4-6-13(7-5-12)24-9-15(19)20/h2-8H,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyUKTLXNXELOSGFC-UHFFFAOYSA-N
XLogP2.62
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
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

N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 3284136
[4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate
CID 19181385
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 1184408
N'-(4-ethoxybenzoyl)-4-methyl-3-nitrobenzohydrazide
CID 26187335
sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate
CID 3019588
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid (CID 17172350) is 2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid is Cc1ccc(C(=O)Nc2ccc(OCC(=O)O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid?
The InChIKey is UKTLXNXELOSGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-10-2-3-11(8-14(10)18(22)23)16(21)17-12-4-6-13(7-5-12)24-9-15(19)20/h2-8H,9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid?
2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid has a molecular weight of 330.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid is sourced from PubChem (CID 17172350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).