methyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate

C23H21NO4 — CID 101392133

IUPACmethyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate
SMILESC#Cc1ccc(C#Cc2ccc(NC(=O)OC(C)(C)C)cc2)c(C(=O)OC)c1
InChIInChI=1S/C23H21NO4/c1-6-16-7-11-18(20(15-16)21(25)27-5)12-8-17-9-13-19(14-10-17)24-22(26)28-23(2,3)4/h1,7,9-11,13-15H,2-5H3,(H,24,26)
InChIKeyJPBKKNPRVUYOJV-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.20
Rot. Bonds2

About methyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate

methyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate (PubChem CID 101392133) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is methyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate
PubChem CID101392133
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Namemethyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate
SMILESC#Cc1ccc(C#Cc2ccc(NC(=O)OC(C)(C)C)cc2)c(C(=O)OC)c1
InChIInChI=1S/C23H21NO4/c1-6-16-7-11-18(20(15-16)21(25)27-5)12-8-17-9-13-19(14-10-17)24-22(26)28-23(2,3)4/h1,7,9-11,13-15H,2-5H3,(H,24,26)
InChIKeyJPBKKNPRVUYOJV-UHFFFAOYSA-N
XLogP4.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate (CID 101392133) is methyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate is C#Cc1ccc(C#Cc2ccc(NC(=O)OC(C)(C)C)cc2)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate?
The InChIKey is JPBKKNPRVUYOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-6-16-7-11-18(20(15-16)21(25)27-5)12-8-17-9-13-19(14-10-17)24-22(26)28-23(2,3)4/h1,7,9-11,13-15H,2-5H3,(H,24,26).
What are the key properties of methyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate?
methyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate has a molecular weight of 375.42 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethynyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 101392133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).