7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid

C15H19F2NO4 — CID 119350764

IUPAC7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid
SMILESCOc1c(F)ccc(F)c1C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C15H19F2NO4/c1-22-14-11(17)8-7-10(16)13(14)15(21)18-9-5-3-2-4-6-12(19)20/h7-8H,2-6,9H2,1H3,(H,18,21)(H,19,20)
InChIKeyWCCZCIGKVHCWQQ-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.74
Rot. Bonds9

About 7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid

7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid (PubChem CID 119350764) has the molecular formula C15H19F2NO4 and a molecular weight of 315.32 g/mol. Its IUPAC name is 7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid
PubChem CID119350764
Molecular FormulaC15H19F2NO4
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid
SMILESCOc1c(F)ccc(F)c1C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C15H19F2NO4/c1-22-14-11(17)8-7-10(16)13(14)15(21)18-9-5-3-2-4-6-12(19)20/h7-8H,2-6,9H2,1H3,(H,18,21)(H,19,20)
InChIKeyWCCZCIGKVHCWQQ-UHFFFAOYSA-N
XLogP2.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid
CID 79757091
6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid
CID 166277024
6-[(4-fluoro-3-methoxybenzoyl)amino]hexanoic acid
CID 81283430
8-[(2-chloro-6-fluorobenzoyl)amino]octanoic acid
CID 10663193
4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid
CID 119346965
8-[(2-fluorobenzoyl)amino]octanoic acid;molecular hydrogen
CID 157344175
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
11-[(2-methoxybenzoyl)amino]undecanoic acid
CID 20625360
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
4-[(2-fluoro-6-hydroxybenzoyl)amino]butanoic acid
CID 107013328
7-[(5-fluoro-2-methylbenzoyl)amino]heptanoic acid
CID 62034426
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400

Frequently Asked Questions

What is the IUPAC name of 7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid?
The IUPAC name of 7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid (CID 119350764) is 7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid?
The canonical SMILES for 7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid is COc1c(F)ccc(F)c1C(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid?
The InChIKey is WCCZCIGKVHCWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO4/c1-22-14-11(17)8-7-10(16)13(14)15(21)18-9-5-3-2-4-6-12(19)20/h7-8H,2-6,9H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid?
7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid has a molecular weight of 315.32 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid is sourced from PubChem (CID 119350764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).