2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid

C24H22N4O3 — CID 10319609

IUPAC2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCn2nnc(C(c3ccccc3)c3ccccc3)n2)c1
InChIInChI=1S/C24H22N4O3/c29-22(30)17-31-21-13-7-8-18(16-21)14-15-28-26-24(25-27-28)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-13,16,23H,14-15,17H2,(H,29,30)
InChIKeyZCBLTLSXWCDXBL-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.56
Rot. Bonds9

About 2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid

2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid (PubChem CID 10319609) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid
PubChem CID10319609
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCn2nnc(C(c3ccccc3)c3ccccc3)n2)c1
InChIInChI=1S/C24H22N4O3/c29-22(30)17-31-21-13-7-8-18(16-21)14-15-28-26-24(25-27-28)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-13,16,23H,14-15,17H2,(H,29,30)
InChIKeyZCBLTLSXWCDXBL-UHFFFAOYSA-N
XLogP3.56
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid
CID 10094040
2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid
CID 68982071
2-[3-(14-iodotetradecyl)phenoxy]acetic acid
CID 118534007
6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one
CID 143692726
(2S)-2-amino-3-[3-(carboxymethoxy)phenyl]propanoic acid
CID 169025333
2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)-2-phenylethyl]phenoxy]acetic acid
CID 14971773
2-[3-(4-benzhydryloxyiminoheptyl)phenoxy]acetic acid
CID 54517577
2-[3-(4-trityloxybutyl)phenoxy]acetic acid
CID 21221283
ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate
CID 91141404
methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate
CID 10435598
ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate
CID 59145226

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid (CID 10319609) is 2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCn2nnc(C(c3ccccc3)c3ccccc3)n2)c1.
What is the InChIKey of 2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid?
The InChIKey is ZCBLTLSXWCDXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c29-22(30)17-31-21-13-7-8-18(16-21)14-15-28-26-24(25-27-28)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-13,16,23H,14-15,17H2,(H,29,30).
What are the key properties of 2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid?
2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid has a molecular weight of 414.47 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(5-benzhydryltetrazol-2-yl)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10319609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).