4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid

C13H17NO3 — CID 62968020

IUPAC4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid
SMILESCc1ccc(C(=O)O)c(N2CCCOCC2)c1
InChIInChI=1S/C13H17NO3/c1-10-3-4-11(13(15)16)12(9-10)14-5-2-7-17-8-6-14/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyXQDCOVBHKREPMY-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.92
Rot. Bonds2

About 4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid

4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid (PubChem CID 62968020) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid.

Molecular Properties

Compound Name4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid
PubChem CID62968020
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid
SMILESCc1ccc(C(=O)O)c(N2CCCOCC2)c1
InChIInChI=1S/C13H17NO3/c1-10-3-4-11(13(15)16)12(9-10)14-5-2-7-17-8-6-14/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyXQDCOVBHKREPMY-UHFFFAOYSA-N
XLogP1.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-piperidin-1-ylbenzoic acid
CID 62710167
5-methyl-2-morpholin-4-ylbenzoic acid
CID 62516703
4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide
CID 62973944
2-amino-1-(4-methyl-2-morpholin-4-ylphenyl)ethanone
CID 117115575
4-methyl-2-(4-methylazepan-1-yl)benzoic acid
CID 63627425
1-(5-methyl-2-morpholin-4-ylphenyl)ethanone
CID 117312505
4-(4-methyl-2-morpholin-4-ylphenyl)butanoic acid
CID 117108460
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid
CID 107223336
4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid
CID 164659394
2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid
CID 107282034
4-amino-4-(4-methyl-2-morpholin-4-ylphenyl)butanoic acid
CID 117116014
3-amino-3-(4-methyl-2-morpholin-4-ylphenyl)propanoic acid
CID 117115891

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid?
The IUPAC name of 4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid (CID 62968020) is 4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid.
What is the SMILES notation for 4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid?
The canonical SMILES for 4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid is Cc1ccc(C(=O)O)c(N2CCCOCC2)c1.
What is the InChIKey of 4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid?
The InChIKey is XQDCOVBHKREPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10-3-4-11(13(15)16)12(9-10)14-5-2-7-17-8-6-14/h3-4,9H,2,5-8H2,1H3,(H,15,16).
What are the key properties of 4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid?
4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid is sourced from PubChem (CID 62968020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).