4-(2-formamido-2-phenylmethoxyethyl)benzoic acid

C17H17NO4 — CID 57006197

IUPAC4-(2-formamido-2-phenylmethoxyethyl)benzoic acid
SMILESO=CNC(Cc1ccc(C(=O)O)cc1)OCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-12-18-16(22-11-14-4-2-1-3-5-14)10-13-6-8-15(9-7-13)17(20)21/h1-9,12,16H,10-11H2,(H,18,19)(H,20,21)
InChIKeyNQDVRJCTWNSWRT-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.22
Rot. Bonds8

About 4-(2-formamido-2-phenylmethoxyethyl)benzoic acid

4-(2-formamido-2-phenylmethoxyethyl)benzoic acid (PubChem CID 57006197) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-(2-formamido-2-phenylmethoxyethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-formamido-2-phenylmethoxyethyl)benzoic acid
PubChem CID57006197
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name4-(2-formamido-2-phenylmethoxyethyl)benzoic acid
SMILESO=CNC(Cc1ccc(C(=O)O)cc1)OCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-12-18-16(22-11-14-4-2-1-3-5-14)10-13-6-8-15(9-7-13)17(20)21/h1-9,12,16H,10-11H2,(H,18,19)(H,20,21)
InChIKeyNQDVRJCTWNSWRT-UHFFFAOYSA-N
XLogP2.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-formamido-3-phenylmethoxypropanoic acid
CID 87105674
4-formamido-2-hydroxy-4-phenylmethoxybutanoic acid
CID 57003266
4-(phenylmethoxymethoxy)benzoic acid
CID 102939337
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
4-(2-oxoethoxymethyl)benzoic acid
CID 23344103
4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 162307601
4-(1-phenylmethoxyethyl)benzoic acid
CID 174549407
4-[(4-tritylphenyl)methoxymethyl]benzoic acid
CID 174525236
4-[(2-phenylmethoxyacetyl)amino]benzoic acid
CID 14054017
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid
CID 146227717
methyl 2-formamido-3-phenylpropanoate
CID 595529

Frequently Asked Questions

What is the IUPAC name of 4-(2-formamido-2-phenylmethoxyethyl)benzoic acid?
The IUPAC name of 4-(2-formamido-2-phenylmethoxyethyl)benzoic acid (CID 57006197) is 4-(2-formamido-2-phenylmethoxyethyl)benzoic acid.
What is the SMILES notation for 4-(2-formamido-2-phenylmethoxyethyl)benzoic acid?
The canonical SMILES for 4-(2-formamido-2-phenylmethoxyethyl)benzoic acid is O=CNC(Cc1ccc(C(=O)O)cc1)OCc1ccccc1.
What is the InChIKey of 4-(2-formamido-2-phenylmethoxyethyl)benzoic acid?
The InChIKey is NQDVRJCTWNSWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c19-12-18-16(22-11-14-4-2-1-3-5-14)10-13-6-8-15(9-7-13)17(20)21/h1-9,12,16H,10-11H2,(H,18,19)(H,20,21).
What are the key properties of 4-(2-formamido-2-phenylmethoxyethyl)benzoic acid?
4-(2-formamido-2-phenylmethoxyethyl)benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formamido-2-phenylmethoxyethyl)benzoic acid is sourced from PubChem (CID 57006197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).