4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid

C13H12ClF2NO4 — CID 115291756

IUPAC4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H12ClF2NO4/c14-8-6-10(16)9(15)5-7(8)11(18)17-13(12(19)20)1-3-21-4-2-13/h5-6H,1-4H2,(H,17,18)(H,19,20)
InChIKeyMSXDUQQJJWJIEQ-UHFFFAOYSA-N
MW319.69 g/mol
LogP1.98
Rot. Bonds3

About 4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid

4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid (PubChem CID 115291756) has the molecular formula C13H12ClF2NO4 and a molecular weight of 319.69 g/mol. Its IUPAC name is 4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid
PubChem CID115291756
Molecular FormulaC13H12ClF2NO4
Molecular Weight319.69 g/mol
Exact Mass319.04
IUPAC Name4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H12ClF2NO4/c14-8-6-10(16)9(15)5-7(8)11(18)17-13(12(19)20)1-3-21-4-2-13/h5-6H,1-4H2,(H,17,18)(H,19,20)
InChIKeyMSXDUQQJJWJIEQ-UHFFFAOYSA-N
XLogP1.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.69
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid
CID 115291662
3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 82783105
2-chloro-4,5-difluoro-N-[1-(hydroxymethyl)cyclopropyl]benzamide
CID 113337541
1-[(2-chloro-5-hydroxybenzoyl)amino]cyclopropane-1-carboxylic acid
CID 106500330
2-chloro-4,5-difluoro-N-(3-methyloxan-3-yl)benzamide
CID 122159233
1-[(2,4-dichlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329570
2-[1-[(2-chloro-4,5-difluorobenzoyl)amino]cyclopentyl]acetic acid
CID 64672784
4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid
CID 115291763
4-[(3-fluoro-4-methoxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291543
4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280132
4-[(2-iodobenzoyl)amino]oxane-4-carboxylic acid
CID 115291425
3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64890377

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid (CID 115291756) is 4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid?
The InChIKey is MSXDUQQJJWJIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO4/c14-8-6-10(16)9(15)5-7(8)11(18)17-13(12(19)20)1-3-21-4-2-13/h5-6H,1-4H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid?
4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid has a molecular weight of 319.69 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).