2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid

C15H13Cl2N5O5 — CID 59321725

IUPAC2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cc(OCCCOc3cc(Cl)ccc3Cl)no2)n1
InChIInChI=1S/C15H13Cl2N5O5/c16-9-2-3-10(17)11(6-9)25-4-1-5-26-13-7-12(27-20-13)15-18-21-22(19-15)8-14(23)24/h2-3,6-7H,1,4-5,8H2,(H,23,24)
InChIKeyNDDUPLDJZPTJHN-UHFFFAOYSA-N
MW414.21 g/mol
LogP2.57
Rot. Bonds9

About 2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid

2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid (PubChem CID 59321725) has the molecular formula C15H13Cl2N5O5 and a molecular weight of 414.21 g/mol. Its IUPAC name is 2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
PubChem CID59321725
Molecular FormulaC15H13Cl2N5O5
Molecular Weight414.21 g/mol
Exact Mass413.03
IUPAC Name2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cc(OCCCOc3cc(Cl)ccc3Cl)no2)n1
InChIInChI=1S/C15H13Cl2N5O5/c16-9-2-3-10(17)11(6-9)25-4-1-5-26-13-7-12(27-20-13)15-18-21-22(19-15)8-14(23)24/h2-3,6-7H,1,4-5,8H2,(H,23,24)
InChIKeyNDDUPLDJZPTJHN-UHFFFAOYSA-N
XLogP2.57
TPSA125.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.21
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[3-[3-[5-fluoro-2-(trifluoromethyl)phenoxy]propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 59321691
2-[5-[3-[3-(2-bromo-5-fluorophenoxy)cyclopentyl]oxy-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 68594563
2-[5-(3-piperazin-1-yl-1,2-oxazol-5-yl)tetrazol-2-yl]acetic acid
CID 68754005
2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid
CID 69460127
2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
CID 59321674
2-[5-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 91527204
5-chloro-2-[2-(2,5-dichlorophenoxy)ethoxy]benzoic acid
CID 20988301
2-[5-(4-methylphenyl)tetrazol-2-yl]acetic acid
CID 701825
2-[4-[(2,5-dichlorophenoxy)methyl]phenyl]acetic acid
CID 22684497
2-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethanamine;hydrochloride
CID 19596489

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid (CID 59321725) is 2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2cc(OCCCOc3cc(Cl)ccc3Cl)no2)n1.
What is the InChIKey of 2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
The InChIKey is NDDUPLDJZPTJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N5O5/c16-9-2-3-10(17)11(6-9)25-4-1-5-26-13-7-12(27-20-13)15-18-21-22(19-15)8-14(23)24/h2-3,6-7H,1,4-5,8H2,(H,23,24).
What are the key properties of 2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid?
2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid has a molecular weight of 414.21 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[3-(2,5-dichlorophenoxy)propoxy]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 59321725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).