4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid

C17H22ClNO6 — CID 120690062

IUPAC4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCOCCOc1ccc(Cl)cc1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C17H22ClNO6/c1-23-8-9-25-14-3-2-12(18)10-13(14)15(20)19-11-17(16(21)22)4-6-24-7-5-17/h2-3,10H,4-9,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyICNYGCNMEUFBFZ-UHFFFAOYSA-N
MW371.82 g/mol
LogP1.98
Rot. Bonds8

About 4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid

4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120690062) has the molecular formula C17H22ClNO6 and a molecular weight of 371.82 g/mol. Its IUPAC name is 4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120690062
Molecular FormulaC17H22ClNO6
Molecular Weight371.82 g/mol
Exact Mass371.11
IUPAC Name4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCOCCOc1ccc(Cl)cc1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C17H22ClNO6/c1-23-8-9-25-14-3-2-12(18)10-13(14)15(20)19-11-17(16(21)22)4-6-24-7-5-17/h2-3,10H,4-9,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyICNYGCNMEUFBFZ-UHFFFAOYSA-N
XLogP1.98
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[(4-chloro-2-methoxybenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449594
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
1-[[(2,5-dichlorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369097
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
N-(3-aminopropyl)-5-chloro-2-(2-methoxyethoxy)benzamide;hydrochloride
CID 119405795
4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid
CID 120689709
4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120543129
4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542934
5-chloro-2-methoxy-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 78957154
4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120690089

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid (CID 120690062) is 4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid is COCCOc1ccc(Cl)cc1C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is ICNYGCNMEUFBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO6/c1-23-8-9-25-14-3-2-12(18)10-13(14)15(20)19-11-17(16(21)22)4-6-24-7-5-17/h2-3,10H,4-9,11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 371.82 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120690062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).