2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid

C14H19NO4 — CID 55134744

IUPAC2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCCOCC1
InChIInChI=1S/C14H19NO4/c16-14(17)12-4-1-2-5-13(12)19-11-8-15-6-3-9-18-10-7-15/h1-2,4-5H,3,6-11H2,(H,16,17)
InChIKeyRIROSQQNVFNSNG-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.49
Rot. Bonds5

About 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid

2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid (PubChem CID 55134744) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid
PubChem CID55134744
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCCOCC1
InChIInChI=1S/C14H19NO4/c16-14(17)12-4-1-2-5-13(12)19-11-8-15-6-3-9-18-10-7-15/h1-2,4-5H,3,6-11H2,(H,16,17)
InChIKeyRIROSQQNVFNSNG-UHFFFAOYSA-N
XLogP1.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 55153706
2-methyl-1-[2-(2-morpholin-4-ylethoxy)phenyl]propan-1-one
CID 118041363
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid
CID 101400473
2-(2-thiomorpholin-4-ylethoxy)benzoic acid
CID 43532595
1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
CID 21486308
2-(4-morpholin-4-yl-4-oxobutoxy)benzoic acid
CID 43214310
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429
2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919
2-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
CID 43592998
1-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]propan-1-one
CID 2995994
2-[3-methyl-4-(2-morpholin-4-ylethoxy)phenyl]benzoic acid
CID 166265933

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid (CID 55134744) is 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid is O=C(O)c1ccccc1OCCN1CCCOCC1.
What is the InChIKey of 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid?
The InChIKey is RIROSQQNVFNSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c16-14(17)12-4-1-2-5-13(12)19-11-8-15-6-3-9-18-10-7-15/h1-2,4-5H,3,6-11H2,(H,16,17).
What are the key properties of 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid?
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid is sourced from PubChem (CID 55134744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).