N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide

C23H19N5O3 — CID 16799207

IUPACN-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide
SMILESCOc1ccc(-n2nnnc2CNC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C23H19N5O3/c1-30-16-12-10-15(11-13-16)28-21(25-26-27-28)14-24-23(29)22-17-6-2-4-8-19(17)31-20-9-5-3-7-18(20)22/h2-13,22H,14H2,1H3,(H,24,29)
InChIKeyHOBLIXKGMLYHJB-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.22
Rot. Bonds5

About N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide

N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide (PubChem CID 16799207) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide
PubChem CID16799207
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC NameN-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide
SMILESCOc1ccc(-n2nnnc2CNC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C23H19N5O3/c1-30-16-12-10-15(11-13-16)28-21(25-26-27-28)14-24-23(29)22-17-6-2-4-8-19(17)31-20-9-5-3-7-18(20)22/h2-13,22H,14H2,1H3,(H,24,29)
InChIKeyHOBLIXKGMLYHJB-UHFFFAOYSA-N
XLogP3.22
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tetrazole_A(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide (CID 16799207) is N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide is COc1ccc(-n2nnnc2CNC(=O)C2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide?
The InChIKey is HOBLIXKGMLYHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-30-16-12-10-15(11-13-16)28-21(25-26-27-28)14-24-23(29)22-17-6-2-4-8-19(17)31-20-9-5-3-7-18(20)22/h2-13,22H,14H2,1H3,(H,24,29).
What are the key properties of N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide?
N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide has a molecular weight of 413.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 16799207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).