3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one

C23H26N8O4 — CID 54369937

IUPAC3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCN3C=NNN3C)cc(OCN3C=NNN3C)c12
InChIInChI=1S/C23H26N8O4/c1-16-19(9-17-7-5-4-6-8-17)23(32)35-21-11-18(33-14-30-12-24-26-28(30)2)10-20(22(16)21)34-15-31-13-25-27-29(31)3/h4-8,10-13,26-27H,9,14-15H2,1-3H3
InChIKeyUSLJISJPLLBHJA-UHFFFAOYSA-N
MW478.51 g/mol
LogP1.59
Rot. Bonds8

About 3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one

3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one (PubChem CID 54369937) has the molecular formula C23H26N8O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one
PubChem CID54369937
Molecular FormulaC23H26N8O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCN3C=NNN3C)cc(OCN3C=NNN3C)c12
InChIInChI=1S/C23H26N8O4/c1-16-19(9-17-7-5-4-6-8-17)23(32)35-21-11-18(33-14-30-12-24-26-28(30)2)10-20(22(16)21)34-15-31-13-25-27-29(31)3/h4-8,10-13,26-27H,9,14-15H2,1-3H3
InChIKeyUSLJISJPLLBHJA-UHFFFAOYSA-N
XLogP1.59
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one?
The IUPAC name of 3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one (CID 54369937) is 3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one.
What is the SMILES notation for 3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one?
The canonical SMILES for 3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one is Cc1c(Cc2ccccc2)c(=O)oc2cc(OCN3C=NNN3C)cc(OCN3C=NNN3C)c12.
What is the InChIKey of 3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one?
The InChIKey is USLJISJPLLBHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O4/c1-16-19(9-17-7-5-4-6-8-17)23(32)35-21-11-18(33-14-30-12-24-26-28(30)2)10-20(22(16)21)34-15-31-13-25-27-29(31)3/h4-8,10-13,26-27H,9,14-15H2,1-3H3.
What are the key properties of 3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one?
3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one has a molecular weight of 478.51 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methyl-5,7-bis[(3-methyl-2H-tetrazol-4-yl)methoxy]chromen-2-one is sourced from PubChem (CID 54369937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).