3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid

C20H22N2O4 — CID 58678534

IUPAC3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid
SMILESCCN(CCCCOc1cccc(C(=O)O)c1)c1nc2ccccc2o1
InChIInChI=1S/C20H22N2O4/c1-2-22(20-21-17-10-3-4-11-18(17)26-20)12-5-6-13-25-16-9-7-8-15(14-16)19(23)24/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H,23,24)
InChIKeyATZAUAFFKHIGJA-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.21
Rot. Bonds9

About 3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid

3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid (PubChem CID 58678534) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid
PubChem CID58678534
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid
SMILESCCN(CCCCOc1cccc(C(=O)O)c1)c1nc2ccccc2o1
InChIInChI=1S/C20H22N2O4/c1-2-22(20-21-17-10-3-4-11-18(17)26-20)12-5-6-13-25-16-9-7-8-15(14-16)19(23)24/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H,23,24)
InChIKeyATZAUAFFKHIGJA-UHFFFAOYSA-N
XLogP4.21
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid?
The IUPAC name of 3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid (CID 58678534) is 3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid.
What is the SMILES notation for 3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid?
The canonical SMILES for 3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid is CCN(CCCCOc1cccc(C(=O)O)c1)c1nc2ccccc2o1.
What is the InChIKey of 3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid?
The InChIKey is ATZAUAFFKHIGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-22(20-21-17-10-3-4-11-18(17)26-20)12-5-6-13-25-16-9-7-8-15(14-16)19(23)24/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H,23,24).
What are the key properties of 3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid?
3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid is sourced from PubChem (CID 58678534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).