3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid

C26H19ClN2O6 — CID 89447951

IUPAC3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid
SMILESCC(OC(=O)Nc1cnoc1C#CC1=CC2=CC(C3(C(=O)O)COC3)=CC2=C1)c1ccccc1Cl
InChIInChI=1S/C26H19ClN2O6/c1-15(20-4-2-3-5-21(20)27)34-25(32)29-22-12-28-35-23(22)7-6-16-8-17-10-19(11-18(17)9-16)26(24(30)31)13-33-14-26/h2-5,8-12,15H,13-14H2,1H3,(H,29,32)(H,30,31)
InChIKeyRZFQUYAARSUJAT-UHFFFAOYSA-N
MW490.90 g/mol
LogP4.82
Rot. Bonds5

About 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid

3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid (PubChem CID 89447951) has the molecular formula C26H19ClN2O6 and a molecular weight of 490.90 g/mol. Its IUPAC name is 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid
PubChem CID89447951
Molecular FormulaC26H19ClN2O6
Molecular Weight490.90 g/mol
Exact Mass490.09
IUPAC Name3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid
SMILESCC(OC(=O)Nc1cnoc1C#CC1=CC2=CC(C3(C(=O)O)COC3)=CC2=C1)c1ccccc1Cl
InChIInChI=1S/C26H19ClN2O6/c1-15(20-4-2-3-5-21(20)27)34-25(32)29-22-12-28-35-23(22)7-6-16-8-17-10-19(11-18(17)9-16)26(24(30)31)13-33-14-26/h2-5,8-12,15H,13-14H2,1H3,(H,29,32)(H,30,31)
InChIKeyRZFQUYAARSUJAT-UHFFFAOYSA-N
XLogP4.82
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.90
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid (CID 89447951) is 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid is CC(OC(=O)Nc1cnoc1C#CC1=CC2=CC(C3(C(=O)O)COC3)=CC2=C1)c1ccccc1Cl.
What is the InChIKey of 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid?
The InChIKey is RZFQUYAARSUJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O6/c1-15(20-4-2-3-5-21(20)27)34-25(32)29-22-12-28-35-23(22)7-6-16-8-17-10-19(11-18(17)9-16)26(24(30)31)13-33-14-26/h2-5,8-12,15H,13-14H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid?
3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid has a molecular weight of 490.90 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid is sourced from PubChem (CID 89447951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).