(4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate

C24H22N4O2 — CID 1267557

IUPAC(4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate
SMILESCc1ccc(COC(=O)c2ccc(-c3nnn(Cc4ccc(C)cc4)n3)cc2)cc1
InChIInChI=1S/C24H22N4O2/c1-17-3-7-19(8-4-17)15-28-26-23(25-27-28)21-11-13-22(14-12-21)24(29)30-16-20-9-5-18(2)6-10-20/h3-14H,15-16H2,1-2H3
InChIKeyUQLYRGKVKOLUHE-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.36
Rot. Bonds6

About (4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate

(4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate (PubChem CID 1267557) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate
PubChem CID1267557
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name(4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate
SMILESCc1ccc(COC(=O)c2ccc(-c3nnn(Cc4ccc(C)cc4)n3)cc2)cc1
InChIInChI=1S/C24H22N4O2/c1-17-3-7-19(8-4-17)15-28-26-23(25-27-28)21-11-13-22(14-12-21)24(29)30-16-20-9-5-18(2)6-10-20/h3-14H,15-16H2,1-2H3
InChIKeyUQLYRGKVKOLUHE-UHFFFAOYSA-N
XLogP4.36
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate?
The IUPAC name of (4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate (CID 1267557) is (4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate.
What is the SMILES notation for (4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate?
The canonical SMILES for (4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate is Cc1ccc(COC(=O)c2ccc(-c3nnn(Cc4ccc(C)cc4)n3)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate?
The InChIKey is UQLYRGKVKOLUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-17-3-7-19(8-4-17)15-28-26-23(25-27-28)21-11-13-22(14-12-21)24(29)30-16-20-9-5-18(2)6-10-20/h3-14H,15-16H2,1-2H3.
What are the key properties of (4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate?
(4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate has a molecular weight of 398.47 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-[2-[(4-methylphenyl)methyl]tetrazol-5-yl]benzoate is sourced from PubChem (CID 1267557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).