2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

C26H34N2O4 — CID 18766436

IUPAC2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C26H34N2O4/c1-4-5-6-7-10-18-28(25-27-22-11-8-9-12-23(22)31-25)19-17-20-13-15-21(16-14-20)32-26(2,3)24(29)30/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,29,30)
InChIKeyMMVUCPZZXMPIPE-UHFFFAOYSA-N
MW438.57 g/mol
LogP6.09
Rot. Bonds13

About 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 18766436) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID18766436
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C26H34N2O4/c1-4-5-6-7-10-18-28(25-27-22-11-8-9-12-23(22)31-25)19-17-20-13-15-21(16-14-20)32-26(2,3)24(29)30/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,29,30)
InChIKeyMMVUCPZZXMPIPE-UHFFFAOYSA-N
XLogP6.09
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.09
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 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 18766436) is 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid is CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)c1nc2ccccc2o1.
What is the InChIKey of 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is MMVUCPZZXMPIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-4-5-6-7-10-18-28(25-27-22-11-8-9-12-23(22)31-25)19-17-20-13-15-21(16-14-20)32-26(2,3)24(29)30/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 438.57 g/mol, XLogP of 6.09, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 18766436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).