methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate

C27H20N4O6 — CID 155526327

IUPACmethyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)c1
InChIInChI=1S/C27H20N4O6/c1-35-27(34)18-5-4-6-19(13-18)28-26(33)17-9-11-21(12-10-17)31-15-20(29-30-31)16-36-24-14-25(32)37-23-8-3-2-7-22(23)24/h2-15H,16H2,1H3,(H,28,33)
InChIKeyWTWKOMMURXBOGF-UHFFFAOYSA-N
MW496.48 g/mol
LogP3.99
Rot. Bonds7

About methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate

methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate (PubChem CID 155526327) has the molecular formula C27H20N4O6 and a molecular weight of 496.48 g/mol. Its IUPAC name is methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate
PubChem CID155526327
Molecular FormulaC27H20N4O6
Molecular Weight496.48 g/mol
Exact Mass496.14
IUPAC Namemethyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)c1
InChIInChI=1S/C27H20N4O6/c1-35-27(34)18-5-4-6-19(13-18)28-26(33)17-9-11-21(12-10-17)31-15-20(29-30-31)16-36-24-14-25(32)37-23-8-3-2-7-22(23)24/h2-15H,16H2,1H3,(H,28,33)
InChIKeyWTWKOMMURXBOGF-UHFFFAOYSA-N
XLogP3.99
TPSA125.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

N-(2,6-dimethylphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155521783
N-(2,5-dimethoxyphenyl)-4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzamide
CID 155522818
methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
CID 127029997
methyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate
CID 127032079
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
methyl 3-[(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)amino]benzoate
CID 110683349
methyl 3-[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]benzoate
CID 110766421
3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
CID 71942422
methyl 3-[(4-prop-2-enoxybenzoyl)amino]benzoate
CID 53285181
methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate
CID 109049175
methyl 3-[[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136687376

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate (CID 155526327) is methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)cc2)c1.
What is the InChIKey of methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate?
The InChIKey is WTWKOMMURXBOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O6/c1-35-27(34)18-5-4-6-19(13-18)28-26(33)17-9-11-21(12-10-17)31-15-20(29-30-31)16-36-24-14-25(32)37-23-8-3-2-7-22(23)24/h2-15H,16H2,1H3,(H,28,33).
What are the key properties of methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate?
methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate has a molecular weight of 496.48 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 155526327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).