(7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate

C19H14N4O4 — CID 2535596

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate
SMILESCc1ccc2c(COC(=O)c3ccc(-n4cnnn4)cc3)cc(=O)oc2c1
InChIInChI=1S/C19H14N4O4/c1-12-2-7-16-14(9-18(24)27-17(16)8-12)10-26-19(25)13-3-5-15(6-4-13)23-11-20-21-22-23/h2-9,11H,10H2,1H3
InChIKeyOPBMWFPKTRXKKH-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.43
Rot. Bonds4

About (7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate

(7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate (PubChem CID 2535596) has the molecular formula C19H14N4O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate
PubChem CID2535596
Molecular FormulaC19H14N4O4
Molecular Weight362.35 g/mol
Exact Mass362.10
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate
SMILESCc1ccc2c(COC(=O)c3ccc(-n4cnnn4)cc3)cc(=O)oc2c1
InChIInChI=1S/C19H14N4O4/c1-12-2-7-16-14(9-18(24)27-17(16)8-12)10-26-19(25)13-3-5-15(6-4-13)23-11-20-21-22-23/h2-9,11H,10H2,1H3
InChIKeyOPBMWFPKTRXKKH-UHFFFAOYSA-N
XLogP2.43
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.43
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

4-(1H-tetraazol-1-yl)phenyl benzoate
CID 856197
3-(1H-tetraazol-1-yl)phenyl 4-methylbenzoate
CID 856194
[2-(4-Ethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 8351751
4-Tetrazol-1-yl-benzoic acid phenyl ester
CID 646598
(2-Ethoxyphenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 2567904
2-(4-Methoxyphenoxy)ethyl 3-(tetrazol-1-yl)benzoate
CID 2568985
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2670204
2-(4-Methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate
CID 4882157
[2-(2-Methoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 8351870
3-(1,2,3,4-Tetrazol-1-YL)phenyl benzoate
CID 856196
3-(4-Fluorophenoxy)propyl 4-(tetrazol-1-yl)benzoate
CID 7500723
[2-(2-Methoxyphenyl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 25162077

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate (CID 2535596) is (7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate is Cc1ccc2c(COC(=O)c3ccc(-n4cnnn4)cc3)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate?
The InChIKey is OPBMWFPKTRXKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4/c1-12-2-7-16-14(9-18(24)27-17(16)8-12)10-26-19(25)13-3-5-15(6-4-13)23-11-20-21-22-23/h2-9,11H,10H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate?
(7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate has a molecular weight of 362.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2535596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).