3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid

C16H13Cl2NO4 — CID 108767736

IUPAC3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid
SMILESO=C(COc1ccc(Cl)cc1Cl)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13Cl2NO4/c17-12-4-5-14(13(18)7-12)23-9-15(20)19-8-10-2-1-3-11(6-10)16(21)22/h1-7H,8-9H2,(H,19,20)(H,21,22)
InChIKeyUQYJXHNMWGNAEE-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.39
Rot. Bonds6

About 3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid

3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid (PubChem CID 108767736) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is 3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid
PubChem CID108767736
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid
SMILESO=C(COc1ccc(Cl)cc1Cl)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13Cl2NO4/c17-12-4-5-14(13(18)7-12)23-9-15(20)19-8-10-2-1-3-11(6-10)16(21)22/h1-7H,8-9H2,(H,19,20)(H,21,22)
InChIKeyUQYJXHNMWGNAEE-UHFFFAOYSA-N
XLogP3.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 43908495
N-benzyl-3-[[2-(2,4-dichlorophenoxy)acetyl]amino]propanamide
CID 60608572
2-(2-chloro-4-fluorophenoxy)-N-[(3-chlorophenyl)methyl]acetamide
CID 7610294
N-[3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 33013614
3-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]benzamide
CID 32636811
2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid
CID 45417869
2-(2,4-dichlorophenoxy)-N-[(3,4-diethoxyphenyl)methyl]acetamide
CID 99993644
3-chloro-4-[2-oxo-2-(2-phenylethylamino)ethoxy]benzoic acid
CID 45418647
2-(2,4-dichlorophenoxy)-N-[[4-(diethylaminomethyl)phenyl]methyl]acetamide
CID 8947640
2-(2-bromo-4-chlorophenoxy)-N-[(3-fluorophenyl)methyl]acetamide
CID 46447882
N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(pyridin-4-ylmethyl)acetamide
CID 112993156

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid (CID 108767736) is 3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid is O=C(COc1ccc(Cl)cc1Cl)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid?
The InChIKey is UQYJXHNMWGNAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c17-12-4-5-14(13(18)7-12)23-9-15(20)19-8-10-2-1-3-11(6-10)16(21)22/h1-7H,8-9H2,(H,19,20)(H,21,22).
What are the key properties of 3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid?
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid has a molecular weight of 354.19 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108767736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).