1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

C23H17ClN4O7 — CID 71265283

IUPAC1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1onc(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C23H17ClN4O7/c1-11(13-5-3-4-6-14(13)24)32-22(31)26-17-12(2)35-28-15(17)7-8-16-25-18-19(33-16)34-20(27-18)23(9-10-23)21(29)30/h3-6,11H,9-10H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyUJMINNHBXOSXOX-UHFFFAOYSA-N
MW496.86 g/mol
LogP4.59
Rot. Bonds5

About 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265283) has the molecular formula C23H17ClN4O7 and a molecular weight of 496.86 g/mol. Its IUPAC name is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265283
Molecular FormulaC23H17ClN4O7
Molecular Weight496.86 g/mol
Exact Mass496.08
IUPAC Name1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1onc(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C23H17ClN4O7/c1-11(13-5-3-4-6-14(13)24)32-22(31)26-17-12(2)35-28-15(17)7-8-16-25-18-19(33-16)34-20(27-18)23(9-10-23)21(29)30/h3-6,11H,9-10H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyUJMINNHBXOSXOX-UHFFFAOYSA-N
XLogP4.59
TPSA153.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.86
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265283) is 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is Cc1onc(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is UJMINNHBXOSXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O7/c1-11(13-5-3-4-6-14(13)24)32-22(31)26-17-12(2)35-28-15(17)7-8-16-25-18-19(33-16)34-20(27-18)23(9-10-23)21(29)30/h3-6,11H,9-10H2,1-2H3,(H,26,31)(H,29,30).
What are the key properties of 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 496.86 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).