4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid

C16H22N4O3 — CID 135209195

IUPAC4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
SMILESCCCCCOc1ccc(-c2nnn(CCCC(=O)O)n2)cc1
InChIInChI=1S/C16H22N4O3/c1-2-3-4-12-23-14-9-7-13(8-10-14)16-17-19-20(18-16)11-5-6-15(21)22/h7-10H,2-6,11-12H2,1H3,(H,21,22)
InChIKeyHHLUZEKVRPPFRT-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.77
Rot. Bonds10

About 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid

4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid (PubChem CID 135209195) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
PubChem CID135209195
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
SMILESCCCCCOc1ccc(-c2nnn(CCCC(=O)O)n2)cc1
InChIInChI=1S/C16H22N4O3/c1-2-3-4-12-23-14-9-7-13(8-10-14)16-17-19-20(18-16)11-5-6-15(21)22/h7-10H,2-6,11-12H2,1H3,(H,21,22)
InChIKeyHHLUZEKVRPPFRT-UHFFFAOYSA-N
XLogP2.77
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.77
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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Related Compounds

[4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate
CID 102108808
3-[5-(4-methoxyphenyl)tetrazol-2-yl]propanoic acid
CID 860833
4-hexoxy-N'-[2-(5-phenyltetrazol-2-yl)acetyl]benzohydrazide
CID 9468307
5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole
CID 173339774
6-(5-phenyltetrazol-2-yl)hexan-3-one
CID 104623292
N-[(Z)-(4-hexoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7929860
2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3166708
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
2-[4-(2-methyltetrazol-5-yl)phenoxy]acetic acid
CID 28643089
4-(4-pentoxybenzoyl)oxybutanoic acid
CID 126733134
5-(4-butoxyphenyl)-2-[(2,6-dichlorophenyl)methyl]tetrazole
CID 3166741
2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(3,4-dichlorophenyl)acetamide
CID 3136442

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid (CID 135209195) is 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid is CCCCCOc1ccc(-c2nnn(CCCC(=O)O)n2)cc1.
What is the InChIKey of 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid?
The InChIKey is HHLUZEKVRPPFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-2-3-4-12-23-14-9-7-13(8-10-14)16-17-19-20(18-16)11-5-6-15(21)22/h7-10H,2-6,11-12H2,1H3,(H,21,22).
What are the key properties of 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid?
4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid has a molecular weight of 318.38 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 135209195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).