(1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate

C18H16N4O3 — CID 56805973

IUPAC(1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCC1c2ccccc2OC1C(=O)OCc1nnnn1-c1ccccc1
InChIInChI=1S/C18H16N4O3/c1-12-14-9-5-6-10-15(14)25-17(12)18(23)24-11-16-19-20-21-22(16)13-7-3-2-4-8-13/h2-10,12,17H,11H2,1H3
InChIKeyAEELJXOOMJKXAC-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.27
Rot. Bonds4

About (1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate

(1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 56805973) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID56805973
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCC1c2ccccc2OC1C(=O)OCc1nnnn1-c1ccccc1
InChIInChI=1S/C18H16N4O3/c1-12-14-9-5-6-10-15(14)25-17(12)18(23)24-11-16-19-20-21-22(16)13-7-3-2-4-8-13/h2-10,12,17H,11H2,1H3
InChIKeyAEELJXOOMJKXAC-UHFFFAOYSA-N
XLogP2.27
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate (CID 56805973) is (1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate is CC1c2ccccc2OC1C(=O)OCc1nnnn1-c1ccccc1.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is AEELJXOOMJKXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12-14-9-5-6-10-15(14)25-17(12)18(23)24-11-16-19-20-21-22(16)13-7-3-2-4-8-13/h2-10,12,17H,11H2,1H3.
What are the key properties of (1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate?
(1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 56805973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).