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

C31H30N4O8 — CID 155562582

IUPACN-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1ccc(CN(C(=O)Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C31H30N4O8/c1-38-24-9-5-20(6-10-24)16-35(23-13-27(39-2)31(41-4)28(14-23)40-3)29(36)18-34-17-22(32-33-34)19-42-25-11-7-21-8-12-30(37)43-26(21)15-25/h5-15,17H,16,18-19H2,1-4H3
InChIKeyKEBLJYVBPPNTEZ-UHFFFAOYSA-N
MW586.60 g/mol
LogP4.23
Rot. Bonds12

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

N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 155562582) has the molecular formula C31H30N4O8 and a molecular weight of 586.60 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID155562582
Molecular FormulaC31H30N4O8
Molecular Weight586.60 g/mol
Exact Mass586.21
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1ccc(CN(C(=O)Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C31H30N4O8/c1-38-24-9-5-20(6-10-24)16-35(23-13-27(39-2)31(41-4)28(14-23)40-3)29(36)18-34-17-22(32-33-34)19-42-25-11-7-21-8-12-30(37)43-26(21)15-25/h5-15,17H,16,18-19H2,1-4H3
InChIKeyKEBLJYVBPPNTEZ-UHFFFAOYSA-N
XLogP4.23
TPSA127.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 155562582) is N-[(4-methoxyphenyl)methyl]-2-[4-[(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-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1ccc(CN(C(=O)Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is KEBLJYVBPPNTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O8/c1-38-24-9-5-20(6-10-24)16-35(23-13-27(39-2)31(41-4)28(14-23)40-3)29(36)18-34-17-22(32-33-34)19-42-25-11-7-21-8-12-30(37)43-26(21)15-25/h5-15,17H,16,18-19H2,1-4H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
N-[(4-methoxyphenyl)methyl]-2-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 586.60 g/mol, XLogP of 4.23, 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-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 155562582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).