2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol

C27H29F2NO4 — CID 11048955

IUPAC2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cc1
InChIInChI=1S/C27H29F2NO4/c1-27(2,31)21-9-6-19(7-10-21)23(16-18-12-14-30(32)15-13-18)20-8-11-24(34-26(28)29)25(17-20)33-22-4-3-5-22/h6-15,17,22-23,26,31H,3-5,16H2,1-2H3
InChIKeyAVXCMHNTBOYIOT-UHFFFAOYSA-N
MW469.53 g/mol
LogP5.45
Rot. Bonds9

About 2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol

2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol (PubChem CID 11048955) has the molecular formula C27H29F2NO4 and a molecular weight of 469.53 g/mol. Its IUPAC name is 2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol
PubChem CID11048955
Molecular FormulaC27H29F2NO4
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cc1
InChIInChI=1S/C27H29F2NO4/c1-27(2,31)21-9-6-19(7-10-21)23(16-18-12-14-30(32)15-13-18)20-8-11-24(34-26(28)29)25(17-20)33-22-4-3-5-22/h6-15,17,22-23,26,31H,3-5,16H2,1-2H3
InChIKeyAVXCMHNTBOYIOT-UHFFFAOYSA-N
XLogP5.45
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol (CID 11048955) is 2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol is CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cc1.
What is the InChIKey of 2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol?
The InChIKey is AVXCMHNTBOYIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO4/c1-27(2,31)21-9-6-19(7-10-21)23(16-18-12-14-30(32)15-13-18)20-8-11-24(34-26(28)29)25(17-20)33-22-4-3-5-22/h6-15,17,22-23,26,31H,3-5,16H2,1-2H3.
What are the key properties of 2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol?
2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol has a molecular weight of 469.53 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]propan-2-ol is sourced from PubChem (CID 11048955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).