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

C23H28N2O4 — CID 58678518

IUPAC3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid
SMILESCCCCCN(CCCCOc1cccc(C(=O)O)c1)c1nc2ccccc2o1
InChIInChI=1S/C23H28N2O4/c1-2-3-6-14-25(23-24-20-12-4-5-13-21(20)29-23)15-7-8-16-28-19-11-9-10-18(17-19)22(26)27/h4-5,9-13,17H,2-3,6-8,14-16H2,1H3,(H,26,27)
InChIKeyVJNSUYQFRYOWRS-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.38
Rot. Bonds12

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

3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid (PubChem CID 58678518) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid
PubChem CID58678518
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid
SMILESCCCCCN(CCCCOc1cccc(C(=O)O)c1)c1nc2ccccc2o1
InChIInChI=1S/C23H28N2O4/c1-2-3-6-14-25(23-24-20-12-4-5-13-21(20)29-23)15-7-8-16-28-19-11-9-10-18(17-19)22(26)27/h4-5,9-13,17H,2-3,6-8,14-16H2,1H3,(H,26,27)
InChIKeyVJNSUYQFRYOWRS-UHFFFAOYSA-N
XLogP5.38
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.38
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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Related Compounds

3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid
CID 58678534
3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid
CID 11612434
2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid
CID 18766460
2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid
CID 58678491
2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid
CID 58964756
1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide
CID 143267996
2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid
CID 143267998
4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid
CID 58678501
(2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid
CID 154974932
2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid
CID 21054993
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
(2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid
CID 11526038

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid?
The IUPAC name of 3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid (CID 58678518) is 3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid.
What is the SMILES notation for 3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid?
The canonical SMILES for 3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid is CCCCCN(CCCCOc1cccc(C(=O)O)c1)c1nc2ccccc2o1.
What is the InChIKey of 3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid?
The InChIKey is VJNSUYQFRYOWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-2-3-6-14-25(23-24-20-12-4-5-13-21(20)29-23)15-7-8-16-28-19-11-9-10-18(17-19)22(26)27/h4-5,9-13,17H,2-3,6-8,14-16H2,1H3,(H,26,27).
What are the key properties of 3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid?
3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid has a molecular weight of 396.49 g/mol, XLogP of 5.38, 12 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(pentyl)amino]butoxy]benzoic acid is sourced from PubChem (CID 58678518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).