(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate

C18H18N4O2 — CID 7500799

IUPAC(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
SMILESCC(C)c1ccc(COC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C18H18N4O2/c1-13(2)15-5-3-14(4-6-15)11-24-18(23)16-7-9-17(10-8-16)22-12-19-20-21-22/h3-10,12-13H,11H2,1-2H3
InChIKeyGRGVLKSYWMPOHS-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.14
Rot. Bonds5

About (4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate

(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate (PubChem CID 7500799) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
PubChem CID7500799
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
SMILESCC(C)c1ccc(COC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C18H18N4O2/c1-13(2)15-5-3-14(4-6-15)11-24-18(23)16-7-9-17(10-8-16)22-12-19-20-21-22/h3-10,12-13H,11H2,1-2H3
InChIKeyGRGVLKSYWMPOHS-UHFFFAOYSA-N
XLogP3.14
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[[4-(tetrazol-1-yl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2570777
[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535527
1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate
CID 7500782
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate
CID 41195211
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 46795458
(4-chlorophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 41194676
(2R)-2-[4-(tetrazol-1-yl)phenyl]propanoic acid
CID 124637262
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 4-(tetrazol-1-yl)benzoate
CID 9455557
(4-propan-2-ylphenyl)methyl 4-acetamidobenzoate
CID 7957948
(5-acetyl-2-methoxyphenyl)methyl 4-(tetrazol-1-yl)benzoate
CID 2535559
N-(4-propan-2-ylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 2709032
1-[(4-chlorophenyl)methoxy]-3-[1-[4-(tetrazol-1-yl)phenyl]ethylamino]propan-2-ol
CID 138961166

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate?
The IUPAC name of (4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate (CID 7500799) is (4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate is CC(C)c1ccc(COC(=O)c2ccc(-n3cnnn3)cc2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate?
The InChIKey is GRGVLKSYWMPOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-13(2)15-5-3-14(4-6-15)11-24-18(23)16-7-9-17(10-8-16)22-12-19-20-21-22/h3-10,12-13H,11H2,1-2H3.
What are the key properties of (4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate?
(4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate has a molecular weight of 322.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7500799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).