4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid

C19H20N2O7 — CID 119247257

IUPAC4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)NCc2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C19H20N2O7/c1-27-15-8-9-17(21(25)26)16(11-15)19(24)20-12-13-4-6-14(7-5-13)28-10-2-3-18(22)23/h4-9,11H,2-3,10,12H2,1H3,(H,20,24)(H,22,23)
InChIKeyPZUJGPMKJAVVFG-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.78
Rot. Bonds10

About 4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid

4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid (PubChem CID 119247257) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is 4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid
PubChem CID119247257
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)NCc2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C19H20N2O7/c1-27-15-8-9-17(21(25)26)16(11-15)19(24)20-12-13-4-6-14(7-5-13)28-10-2-3-18(22)23/h4-9,11H,2-3,10,12H2,1H3,(H,20,24)(H,22,23)
InChIKeyPZUJGPMKJAVVFG-UHFFFAOYSA-N
XLogP2.78
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

4-[4-[[(4-methoxy-2-methylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247006
4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 120527428
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
4-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247315
4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247051
4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247225
3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249801
4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119246992
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102702530
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid (CID 119247257) is 4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid is COc1ccc([N+](=O)[O-])c(C(=O)NCc2ccc(OCCCC(=O)O)cc2)c1.
What is the InChIKey of 4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid?
The InChIKey is PZUJGPMKJAVVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-27-15-8-9-17(21(25)26)16(11-15)19(24)20-12-13-4-6-14(7-5-13)28-10-2-3-18(22)23/h4-9,11H,2-3,10,12H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid?
4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid has a molecular weight of 388.38 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).