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

C19H13ClN4O4 — CID 7399372

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(tetrazol-1-yl)benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccccc3-n3cnnn3)c2cc1Cl
InChIInChI=1S/C19H13ClN4O4/c1-11-6-17-14(8-15(11)20)12(7-18(25)28-17)9-27-19(26)13-4-2-3-5-16(13)24-10-21-22-23-24/h2-8,10H,9H2,1H3
InChIKeySJQCCUJWGQCLCZ-UHFFFAOYSA-N
MW396.79 g/mol
LogP3.09
Rot. Bonds4

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(tetrazol-1-yl)benzoate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(tetrazol-1-yl)benzoate (PubChem CID 7399372) has the molecular formula C19H13ClN4O4 and a molecular weight of 396.79 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(tetrazol-1-yl)benzoate
PubChem CID7399372
Molecular FormulaC19H13ClN4O4
Molecular Weight396.79 g/mol
Exact Mass396.06
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(tetrazol-1-yl)benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccccc3-n3cnnn3)c2cc1Cl
InChIInChI=1S/C19H13ClN4O4/c1-11-6-17-14(8-15(11)20)12(7-18(25)28-17)9-27-19(26)13-4-2-3-5-16(13)24-10-21-22-23-24/h2-8,10H,9H2,1H3
InChIKeySJQCCUJWGQCLCZ-UHFFFAOYSA-N
XLogP3.09
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.79
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(tetrazol-1-yl)benzoate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(tetrazol-1-yl)benzoate (CID 7399372) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(tetrazol-1-yl)benzoate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(tetrazol-1-yl)benzoate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(tetrazol-1-yl)benzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccccc3-n3cnnn3)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(tetrazol-1-yl)benzoate?
The InChIKey is SJQCCUJWGQCLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O4/c1-11-6-17-14(8-15(11)20)12(7-18(25)28-17)9-27-19(26)13-4-2-3-5-16(13)24-10-21-22-23-24/h2-8,10H,9H2,1H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(tetrazol-1-yl)benzoate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(tetrazol-1-yl)benzoate has a molecular weight of 396.79 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7399372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).