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

C15H17Cl2NO5 — CID 120542782

IUPAC4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(COc1ccc(Cl)c(Cl)c1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H17Cl2NO5/c16-11-2-1-10(7-12(11)17)23-8-13(19)18-9-15(14(20)21)3-5-22-6-4-15/h1-2,7H,3-6,8-9H2,(H,18,19)(H,20,21)
InChIKeyKIPHKNWFDTUHDZ-UHFFFAOYSA-N
MW362.21 g/mol
LogP2.37
Rot. Bonds6

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

4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542782) has the molecular formula C15H17Cl2NO5 and a molecular weight of 362.21 g/mol. Its IUPAC name is 4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542782
Molecular FormulaC15H17Cl2NO5
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Name4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(COc1ccc(Cl)c(Cl)c1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H17Cl2NO5/c16-11-2-1-10(7-12(11)17)23-8-13(19)18-9-15(14(20)21)3-5-22-6-4-15/h1-2,7H,3-6,8-9H2,(H,18,19)(H,20,21)
InChIKeyKIPHKNWFDTUHDZ-UHFFFAOYSA-N
XLogP2.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541780
4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541544
4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542713
4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543056
4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541823
2-(3,4-dichlorophenoxy)-N-[[(3S,4R)-4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxolan-3-yl]methyl]acetamide
CID 146366190
N-(2-chloroprop-2-enyl)-2-(3,4-dichlorophenoxy)acetamide
CID 115636790
N-[(4-hydroxyoxan-4-yl)methyl]-2-naphthalen-2-yloxyacetamide
CID 56765194
4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 106703986
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-phenoxyacetamide
CID 110292724
2-(3,4-dichlorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2419982
1-[[[2-(3-methoxyphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544351

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid (CID 120542782) is 4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid is O=C(COc1ccc(Cl)c(Cl)c1)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is KIPHKNWFDTUHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO5/c16-11-2-1-10(7-12(11)17)23-8-13(19)18-9-15(14(20)21)3-5-22-6-4-15/h1-2,7H,3-6,8-9H2,(H,18,19)(H,20,21).
What are the key properties of 4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 362.21 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).