5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid

C22H26N4O3 — CID 15006536

IUPAC5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid
SMILESO=C(O)CCCCn1nnc(-c2ccc(OCCCCc3ccccc3)cc2)n1
InChIInChI=1S/C22H26N4O3/c27-21(28)11-4-6-16-26-24-22(23-25-26)19-12-14-20(15-13-19)29-17-7-5-10-18-8-2-1-3-9-18/h1-3,8-9,12-15H,4-7,10-11,16-17H2,(H,27,28)
InChIKeyTWCOBFANNSADDZ-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.00
Rot. Bonds12

About 5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid

5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid (PubChem CID 15006536) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid
PubChem CID15006536
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid
SMILESO=C(O)CCCCn1nnc(-c2ccc(OCCCCc3ccccc3)cc2)n1
InChIInChI=1S/C22H26N4O3/c27-21(28)11-4-6-16-26-24-22(23-25-26)19-12-14-20(15-13-19)29-17-7-5-10-18-8-2-1-3-9-18/h1-3,8-9,12-15H,4-7,10-11,16-17H2,(H,27,28)
InChIKeyTWCOBFANNSADDZ-UHFFFAOYSA-N
XLogP4.00
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid?
The IUPAC name of 5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid (CID 15006536) is 5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid.
What is the SMILES notation for 5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid?
The canonical SMILES for 5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid is O=C(O)CCCCn1nnc(-c2ccc(OCCCCc3ccccc3)cc2)n1.
What is the InChIKey of 5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid?
The InChIKey is TWCOBFANNSADDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-21(28)11-4-6-16-26-24-22(23-25-26)19-12-14-20(15-13-19)29-17-7-5-10-18-8-2-1-3-9-18/h1-3,8-9,12-15H,4-7,10-11,16-17H2,(H,27,28).
What are the key properties of 5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid?
5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid has a molecular weight of 394.48 g/mol, XLogP of 4.00, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(4-phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid is sourced from PubChem (CID 15006536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).