3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one

C19H15ClN4O3 — CID 2045768

IUPAC3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCc3nn[nH]n3)c(Cl)cc12
InChIInChI=1S/C19H15ClN4O3/c1-11-13-8-15(20)17(26-10-18-21-23-24-22-18)9-16(13)27-19(25)14(11)7-12-5-3-2-4-6-12/h2-6,8-9H,7,10H2,1H3,(H,21,22,23,24)
InChIKeyMEOQOYMAWZMAEP-UHFFFAOYSA-N
MW382.81 g/mol
LogP3.44
Rot. Bonds5

About 3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one

3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one (PubChem CID 2045768) has the molecular formula C19H15ClN4O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is 3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one.

Molecular Properties

Compound Name3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
PubChem CID2045768
Molecular FormulaC19H15ClN4O3
Molecular Weight382.81 g/mol
Exact Mass382.08
IUPAC Name3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCc3nn[nH]n3)c(Cl)cc12
InChIInChI=1S/C19H15ClN4O3/c1-11-13-8-15(20)17(26-10-18-21-23-24-22-18)9-16(13)27-19(25)14(11)7-12-5-3-2-4-6-12/h2-6,8-9H,7,10H2,1H3,(H,21,22,23,24)
InChIKeyMEOQOYMAWZMAEP-UHFFFAOYSA-N
XLogP3.44
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one?
The IUPAC name of 3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one (CID 2045768) is 3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one.
What is the SMILES notation for 3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one?
The canonical SMILES for 3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one is Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3nn[nH]n3)c(Cl)cc12.
What is the InChIKey of 3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one?
The InChIKey is MEOQOYMAWZMAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3/c1-11-13-8-15(20)17(26-10-18-21-23-24-22-18)9-16(13)27-19(25)14(11)7-12-5-3-2-4-6-12/h2-6,8-9H,7,10H2,1H3,(H,21,22,23,24).
What are the key properties of 3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one?
3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one has a molecular weight of 382.81 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one is sourced from PubChem (CID 2045768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).