propan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate

C23H22N4O4 — CID 55412343

IUPACpropan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate
SMILESCc1ccc2c(Cn3nnc(-c4cccc(C(=O)OC(C)C)c4)n3)cc(=O)oc2c1C
InChIInChI=1S/C23H22N4O4/c1-13(2)30-23(29)17-7-5-6-16(10-17)22-24-26-27(25-22)12-18-11-20(28)31-21-15(4)14(3)8-9-19(18)21/h5-11,13H,12H2,1-4H3
InChIKeyHWCURSBHPLAZTO-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.68
Rot. Bonds5

About propan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate

propan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate (PubChem CID 55412343) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is propan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate
PubChem CID55412343
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Namepropan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate
SMILESCc1ccc2c(Cn3nnc(-c4cccc(C(=O)OC(C)C)c4)n3)cc(=O)oc2c1C
InChIInChI=1S/C23H22N4O4/c1-13(2)30-23(29)17-7-5-6-16(10-17)22-24-26-27(25-22)12-18-11-20(28)31-21-15(4)14(3)8-9-19(18)21/h5-11,13H,12H2,1-4H3
InChIKeyHWCURSBHPLAZTO-UHFFFAOYSA-N
XLogP3.68
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 47119752
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CID 134005962
propan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate
CID 51582592
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CID 75482323
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
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propan-2-yl 3-[2-[2-(butylcarbamoylamino)-2-oxoethyl]tetrazol-5-yl]benzoate
CID 55412602
propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate
CID 55469753
propan-2-yl 3-[2-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]tetrazol-5-yl]benzoate
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4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 25471764
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-1-methyl-1,2,4-triazol-3-one
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate?
The IUPAC name of propan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate (CID 55412343) is propan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate is Cc1ccc2c(Cn3nnc(-c4cccc(C(=O)OC(C)C)c4)n3)cc(=O)oc2c1C.
What is the InChIKey of propan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate?
The InChIKey is HWCURSBHPLAZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-13(2)30-23(29)17-7-5-6-16(10-17)22-24-26-27(25-22)12-18-11-20(28)31-21-15(4)14(3)8-9-19(18)21/h5-11,13H,12H2,1-4H3.
What are the key properties of propan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate?
propan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate has a molecular weight of 418.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate is sourced from PubChem (CID 55412343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).