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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Related Compounds

(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid
CID 1342333
3-[(4-iodophenyl)methyl]-5,7-dimethoxy-4-methylchromen-2-one
CID 62707017
(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate
CID 4914747
2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797548
2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797643
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate
CID 3681079
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
CID 2045768
methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3771711
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830371
ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1009323

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).