N-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide

C21H17ClN4O4 — CID 126842576

IUPACN-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCc3cn(Cc4ccccc4Cl)nn3)c(=O)oc12
InChIInChI=1S/C21H17ClN4O4/c1-29-18-8-4-6-13-9-16(21(28)30-19(13)18)20(27)23-10-15-12-26(25-24-15)11-14-5-2-3-7-17(14)22/h2-9,12H,10-11H2,1H3,(H,23,27)
InChIKeyRUWYNMDMMZCOHP-UHFFFAOYSA-N
MW424.84 g/mol
LogP3.02
Rot. Bonds6

About N-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide

N-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 126842576) has the molecular formula C21H17ClN4O4 and a molecular weight of 424.84 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID126842576
Molecular FormulaC21H17ClN4O4
Molecular Weight424.84 g/mol
Exact Mass424.09
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCc3cn(Cc4ccccc4Cl)nn3)c(=O)oc12
InChIInChI=1S/C21H17ClN4O4/c1-29-18-8-4-6-13-9-16(21(28)30-19(13)18)20(27)23-10-15-12-26(25-24-15)11-14-5-2-3-7-17(14)22/h2-9,12H,10-11H2,1H3,(H,23,27)
InChIKeyRUWYNMDMMZCOHP-UHFFFAOYSA-N
XLogP3.02
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide (CID 126842576) is N-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)NCc3cn(Cc4ccccc4Cl)nn3)c(=O)oc12.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is RUWYNMDMMZCOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4/c1-29-18-8-4-6-13-9-16(21(28)30-19(13)18)20(27)23-10-15-12-26(25-24-15)11-14-5-2-3-7-17(14)22/h2-9,12H,10-11H2,1H3,(H,23,27).
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide?
N-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 424.84 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 126842576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).