3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate

C19H18N4O2 — CID 86902611

IUPAC3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C19H18N4O2/c24-18(13-12-16-8-3-1-4-9-16)25-15-7-14-23-21-19(20-22-23)17-10-5-2-6-11-17/h1-6,8-13H,7,14-15H2/b13-12+
InChIKeyHTZFSWNSBXBMJN-OUKQBFOZSA-N
MW334.38 g/mol
LogP2.99
Rot. Bonds7

About 3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate

3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate (PubChem CID 86902611) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate
PubChem CID86902611
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C19H18N4O2/c24-18(13-12-16-8-3-1-4-9-16)25-15-7-14-23-21-19(20-22-23)17-10-5-2-6-11-17/h1-6,8-13H,7,14-15H2/b13-12+
InChIKeyHTZFSWNSBXBMJN-OUKQBFOZSA-N
XLogP2.99
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 86902684
3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate
CID 86902685
3-(5-phenyltetrazol-2-yl)propyl 2-cyclopentylacetate
CID 86902646
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate
CID 89491265
6-aminohexyl (E)-3-phenylprop-2-enoate;hydrochloride
CID 19066595
3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate
CID 95174707
6-(5-phenyltetrazol-2-yl)hexan-3-one
CID 104623292
3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate
CID 86902595

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate (CID 86902611) is 3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCCCn1nnc(-c2ccccc2)n1.
What is the InChIKey of 3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate?
The InChIKey is HTZFSWNSBXBMJN-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-18(13-12-16-8-3-1-4-9-16)25-15-7-14-23-21-19(20-22-23)17-10-5-2-6-11-17/h1-6,8-13H,7,14-15H2/b13-12+.
What are the key properties of 3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate?
3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate has a molecular weight of 334.38 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 86902611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).