4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole

C61H112ClNO — CID 88542405

IUPAC4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole
SMILESClCc1c(C2CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC23CC3)noc1C1CC1
InChIInChI=1S/C61H112ClNO/c62-55-57-59(63-64-60(57)56-50-51-56)58-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-52-61(58)53-54-61/h56,58H,1-55H2
InChIKeyITNHSOYQQYGGIC-UHFFFAOYSA-N
MW911.03 g/mol
LogP22.67
Rot. Bonds3

About 4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole

4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole (PubChem CID 88542405) has the molecular formula C61H112ClNO and a molecular weight of 911.03 g/mol. Its IUPAC name is 4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole
PubChem CID88542405
Molecular FormulaC61H112ClNO
Molecular Weight911.03 g/mol
Exact Mass909.84
IUPAC Name4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole
SMILESClCc1c(C2CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC23CC3)noc1C1CC1
InChIInChI=1S/C61H112ClNO/c62-55-57-59(63-64-60(57)56-50-51-56)58-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-52-61(58)53-54-61/h56,58H,1-55H2
InChIKeyITNHSOYQQYGGIC-UHFFFAOYSA-N
XLogP22.67
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.03
LogP ≤ 522.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole?
The IUPAC name of 4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole (CID 88542405) is 4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole.
What is the SMILES notation for 4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole?
The canonical SMILES for 4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole is ClCc1c(C2CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC23CC3)noc1C1CC1.
What is the InChIKey of 4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole?
The InChIKey is ITNHSOYQQYGGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H112ClNO/c62-55-57-59(63-64-60(57)56-50-51-56)58-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-52-61(58)53-54-61/h56,58H,1-55H2.
What are the key properties of 4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole?
4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole has a molecular weight of 911.03 g/mol, XLogP of 22.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-cyclopropyl-3-spiro[2.51]tetrapentacontan-54-yl-1,2-oxazole is sourced from PubChem (CID 88542405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).