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

C21H16Cl2N4O4 — CID 126842578

IUPACN-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCc3cn(Cc4ccc(Cl)c(Cl)c4)nn3)c(=O)oc12
InChIInChI=1S/C21H16Cl2N4O4/c1-30-18-4-2-3-13-8-15(21(29)31-19(13)18)20(28)24-9-14-11-27(26-25-14)10-12-5-6-16(22)17(23)7-12/h2-8,11H,9-10H2,1H3,(H,24,28)
InChIKeyFAIIVGANFZABBI-UHFFFAOYSA-N
MW459.29 g/mol
LogP3.68
Rot. Bonds6

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

N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 126842578) has the molecular formula C21H16Cl2N4O4 and a molecular weight of 459.29 g/mol. Its IUPAC name is N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID126842578
Molecular FormulaC21H16Cl2N4O4
Molecular Weight459.29 g/mol
Exact Mass458.05
IUPAC NameN-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCc3cn(Cc4ccc(Cl)c(Cl)c4)nn3)c(=O)oc12
InChIInChI=1S/C21H16Cl2N4O4/c1-30-18-4-2-3-13-8-15(21(29)31-19(13)18)20(28)24-9-14-11-27(26-25-14)10-12-5-6-16(22)17(23)7-12/h2-8,11H,9-10H2,1H3,(H,24,28)
InChIKeyFAIIVGANFZABBI-UHFFFAOYSA-N
XLogP3.68
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 53.68
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-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide (CID 126842578) is N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)NCc3cn(Cc4ccc(Cl)c(Cl)c4)nn3)c(=O)oc12.
What is the InChIKey of N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is FAIIVGANFZABBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O4/c1-30-18-4-2-3-13-8-15(21(29)31-19(13)18)20(28)24-9-14-11-27(26-25-14)10-12-5-6-16(22)17(23)7-12/h2-8,11H,9-10H2,1H3,(H,24,28).
What are the key properties of N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide?
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 459.29 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 126842578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).