N-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

C32H32N4O8 — CID 155562330

IUPACN-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1ccc(CN(C(=O)Cn2cc(COc3ccc4c(C)cc(=O)oc4c3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C32H32N4O8/c1-20-12-31(38)44-27-15-25(10-11-26(20)27)43-19-22-17-35(34-33-22)18-30(37)36(16-21-6-8-24(39-2)9-7-21)23-13-28(40-3)32(42-5)29(14-23)41-4/h6-15,17H,16,18-19H2,1-5H3
InChIKeyKWXLJSCENLYKTO-UHFFFAOYSA-N
MW600.63 g/mol
LogP4.54
Rot. Bonds12

About N-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

N-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 155562330) has the molecular formula C32H32N4O8 and a molecular weight of 600.63 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID155562330
Molecular FormulaC32H32N4O8
Molecular Weight600.63 g/mol
Exact Mass600.22
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1ccc(CN(C(=O)Cn2cc(COc3ccc4c(C)cc(=O)oc4c3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C32H32N4O8/c1-20-12-31(38)44-27-15-25(10-11-26(20)27)43-19-22-17-35(34-33-22)18-30(37)36(16-21-6-8-24(39-2)9-7-21)23-13-28(40-3)32(42-5)29(14-23)41-4/h6-15,17H,16,18-19H2,1-5H3
InChIKeyKWXLJSCENLYKTO-UHFFFAOYSA-N
XLogP4.54
TPSA127.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 155562330) is N-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1ccc(CN(C(=O)Cn2cc(COc3ccc4c(C)cc(=O)oc4c3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is KWXLJSCENLYKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O8/c1-20-12-31(38)44-27-15-25(10-11-26(20)27)43-19-22-17-35(34-33-22)18-30(37)36(16-21-6-8-24(39-2)9-7-21)23-13-28(40-3)32(42-5)29(14-23)41-4/h6-15,17H,16,18-19H2,1-5H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
N-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 600.63 g/mol, XLogP of 4.54, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 155562330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).