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

C28H21N3O7 — CID 71265265

IUPAC1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1C(C)OC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)oc2ccccc12
InChIInChI=1S/C28H21N3O7/c1-15-7-3-4-8-17(15)16(2)35-27(34)30-22-18-9-5-6-10-19(18)36-20(22)11-12-21-29-23-24(37-21)38-25(31-23)28(13-14-28)26(32)33/h3-10,16H,13-14H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyRWZRABDDVYHECD-UHFFFAOYSA-N
MW511.49 g/mol
LogP5.70
Rot. Bonds5

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

1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265265) has the molecular formula C28H21N3O7 and a molecular weight of 511.49 g/mol. Its IUPAC name is 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID71265265
Molecular FormulaC28H21N3O7
Molecular Weight511.49 g/mol
Exact Mass511.14
IUPAC Name1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1C(C)OC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)oc2ccccc12
InChIInChI=1S/C28H21N3O7/c1-15-7-3-4-8-17(15)16(2)35-27(34)30-22-18-9-5-6-10-19(18)36-20(22)11-12-21-29-23-24(37-21)38-25(31-23)28(13-14-28)26(32)33/h3-10,16H,13-14H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyRWZRABDDVYHECD-UHFFFAOYSA-N
XLogP5.70
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265265) is 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]-1-benzofuran-2-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-[3-[1-(2-methylphenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1C(C)OC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)oc2ccccc12.
What is the InChIKey of 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is RWZRABDDVYHECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O7/c1-15-7-3-4-8-17(15)16(2)35-27(34)30-22-18-9-5-6-10-19(18)36-20(22)11-12-21-29-23-24(37-21)38-25(31-23)28(13-14-28)26(32)33/h3-10,16H,13-14H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 511.49 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-[1-(2-methylphenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).