methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate

C23H19NO4 — CID 38088094

IUPACmethyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cc(C)oc3C)c2)c1
InChIInChI=1S/C23H19NO4/c1-15-12-21(16(2)28-15)22(25)24-20-9-5-7-18(14-20)11-10-17-6-4-8-19(13-17)23(26)27-3/h4-9,12-14H,1-3H3,(H,24,25)
InChIKeyKDPKDRZJNQVDOQ-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.34
Rot. Bonds3

About methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate (PubChem CID 38088094) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate
PubChem CID38088094
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Namemethyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cc(C)oc3C)c2)c1
InChIInChI=1S/C23H19NO4/c1-15-12-21(16(2)28-15)22(25)24-20-9-5-7-18(14-20)11-10-17-6-4-8-19(13-17)23(26)27-3/h4-9,12-14H,1-3H3,(H,24,25)
InChIKeyKDPKDRZJNQVDOQ-UHFFFAOYSA-N
XLogP4.34
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
N-(3-acetylphenyl)-2,5-dimethylfuran-3-carboxamide
CID 4057606
methyl 3-[2-[3-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl]ethynyl]benzoate
CID 43049325
methyl 3-[2-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]ethynyl]benzoate
CID 38087089
methyl 3-[2-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18290502
methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate
CID 46541035
N-[3-(2-aminoethoxy)phenyl]-2,5-dimethylfuran-3-carboxamide
CID 43175539
methyl 3-[2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]ethynyl]benzoate
CID 18288418
N-[3-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]acetamide
CID 7808968
methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18286467
N-[3-[1-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]ethenyl]phenyl]acetamide
CID 2594236

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate (CID 38088094) is methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cc(C)oc3C)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate?
The InChIKey is KDPKDRZJNQVDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c1-15-12-21(16(2)28-15)22(25)24-20-9-5-7-18(14-20)11-10-17-6-4-8-19(13-17)23(26)27-3/h4-9,12-14H,1-3H3,(H,24,25).
What are the key properties of methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate has a molecular weight of 373.41 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 38088094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).