methyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate

C18H14N4O3 — CID 178124723

IUPACmethyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate
SMILESC#CCOc1cc(C(=O)OC)ccc1-n1nnc(-c2ccccc2)n1
InChIInChI=1S/C18H14N4O3/c1-3-11-25-16-12-14(18(23)24-2)9-10-15(16)22-20-17(19-21-22)13-7-5-4-6-8-13/h1,4-10,12H,11H2,2H3
InChIKeyOBGXPSPZHTVGKN-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.13
Rot. Bonds5

About methyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate

methyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate (PubChem CID 178124723) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is methyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate
PubChem CID178124723
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Namemethyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate
SMILESC#CCOc1cc(C(=O)OC)ccc1-n1nnc(-c2ccccc2)n1
InChIInChI=1S/C18H14N4O3/c1-3-11-25-16-12-14(18(23)24-2)9-10-15(16)22-20-17(19-21-22)13-7-5-4-6-8-13/h1,4-10,12H,11H2,2H3
InChIKeyOBGXPSPZHTVGKN-UHFFFAOYSA-N
XLogP2.13
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-(5-phenyltetrazol-2-yl)-N-prop-2-ynylbenzamide
CID 178124715
methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate
CID 102411161
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
methyl 6-[(5-phenyltetrazol-2-yl)methyl]pyridine-3-carboxylate
CID 162443610
2-(2-ethylphenyl)-5-phenyltetrazole
CID 23606527
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954
methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate
CID 82350205
methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176
[3-methyl-4-(5-phenyltetrazol-2-yl)phenyl]methanamine
CID 62125454
methyl 2-[(5-phenyltetrazol-2-yl)methyl]furan-3-carboxylate
CID 134024131
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate
CID 167495740
3,5-dimethoxy-4-methyl-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 46652930

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate?
The IUPAC name of methyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate (CID 178124723) is methyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate.
What is the SMILES notation for methyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate?
The canonical SMILES for methyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate is C#CCOc1cc(C(=O)OC)ccc1-n1nnc(-c2ccccc2)n1.
What is the InChIKey of methyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate?
The InChIKey is OBGXPSPZHTVGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-3-11-25-16-12-14(18(23)24-2)9-10-15(16)22-20-17(19-21-22)13-7-5-4-6-8-13/h1,4-10,12H,11H2,2H3.
What are the key properties of methyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate?
methyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate has a molecular weight of 334.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-phenyltetrazol-2-yl)-3-prop-2-ynoxybenzoate is sourced from PubChem (CID 178124723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).