3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid

C15H21NO4 — CID 63075111

IUPAC3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCCN2CCCOCC2)c1
InChIInChI=1S/C15H21NO4/c17-15(18)13-4-1-5-14(12-13)20-10-3-7-16-6-2-9-19-11-8-16/h1,4-5,12H,2-3,6-11H2,(H,17,18)
InChIKeyTUYMGCFTTKDWHP-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.88
Rot. Bonds6

About 3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid

3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid (PubChem CID 63075111) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
PubChem CID63075111
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCCN2CCCOCC2)c1
InChIInChI=1S/C15H21NO4/c17-15(18)13-4-1-5-14(12-13)20-10-3-7-16-6-2-9-19-11-8-16/h1,4-5,12H,2-3,6-11H2,(H,17,18)
InChIKeyTUYMGCFTTKDWHP-UHFFFAOYSA-N
XLogP1.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
(3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone
CID 21451803
3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 62988863
4-[3-(3-iodophenoxy)propyl]morpholine
CID 47520354
3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid
CID 63068123
3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 136550798
3-(3-pyrrolidin-1-ylpropoxy)phenol
CID 61494316
4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]benzoic acid
CID 68727410
3,3-dimethyl-N-[3-(3-morpholin-4-ylpropoxy)phenyl]butanamide
CID 25015202
3-[3-(oxan-4-yloxy)propoxy]benzoic acid
CID 63073125
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
4-[3-(3-propan-2-ylphenoxy)propyl]morpholine
CID 42562888

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid?
The IUPAC name of 3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid (CID 63075111) is 3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid.
What is the SMILES notation for 3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid?
The canonical SMILES for 3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid is O=C(O)c1cccc(OCCCN2CCCOCC2)c1.
What is the InChIKey of 3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid?
The InChIKey is TUYMGCFTTKDWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c17-15(18)13-4-1-5-14(12-13)20-10-3-7-16-6-2-9-19-11-8-16/h1,4-5,12H,2-3,6-11H2,(H,17,18).
What are the key properties of 3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid?
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid is sourced from PubChem (CID 63075111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).