3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid

C19H27NO4 — CID 138021501

IUPAC3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CCCCC(C3CCOC3)C2)c1
InChIInChI=1S/C19H27NO4/c21-19(22)15-5-3-6-18(12-15)24-11-9-20-8-2-1-4-16(13-20)17-7-10-23-14-17/h3,5-6,12,16-17H,1-2,4,7-11,13-14H2,(H,21,22)
InChIKeyCOFWSYZWFVCXNN-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.90
Rot. Bonds6

About 3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid

3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid (PubChem CID 138021501) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid
PubChem CID138021501
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CCCCC(C3CCOC3)C2)c1
InChIInChI=1S/C19H27NO4/c21-19(22)15-5-3-6-18(12-15)24-11-9-20-8-2-1-4-16(13-20)17-7-10-23-14-17/h3,5-6,12,16-17H,1-2,4,7-11,13-14H2,(H,21,22)
InChIKeyCOFWSYZWFVCXNN-UHFFFAOYSA-N
XLogP2.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid (CID 138021501) is 3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid is O=C(O)c1cccc(OCCN2CCCCC(C3CCOC3)C2)c1.
What is the InChIKey of 3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid?
The InChIKey is COFWSYZWFVCXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c21-19(22)15-5-3-6-18(12-15)24-11-9-20-8-2-1-4-16(13-20)17-7-10-23-14-17/h3,5-6,12,16-17H,1-2,4,7-11,13-14H2,(H,21,22).
What are the key properties of 3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid?
3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid has a molecular weight of 333.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 138021501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).