propan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate

C27H35F2NO5S — CID 73218737

IUPACpropan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
SMILESCc1cc(C)cc(C(F)(F)C(O)CCC2CCOC(=O)N2CCCc2ccc(C(=O)OC(C)C)s2)c1
InChIInChI=1S/C27H35F2NO5S/c1-17(2)35-25(32)23-9-8-22(36-23)6-5-12-30-21(11-13-34-26(30)33)7-10-24(31)27(28,29)20-15-18(3)14-19(4)16-20/h8-9,14-17,21,24,31H,5-7,10-13H2,1-4H3
InChIKeyIVYBAEGEOUFHAZ-UHFFFAOYSA-N
MW523.64 g/mol
LogP6.01
Rot. Bonds11

About propan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate

propan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate (PubChem CID 73218737) has the molecular formula C27H35F2NO5S and a molecular weight of 523.64 g/mol. Its IUPAC name is propan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
PubChem CID73218737
Molecular FormulaC27H35F2NO5S
Molecular Weight523.64 g/mol
Exact Mass523.22
IUPAC Namepropan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
SMILESCc1cc(C)cc(C(F)(F)C(O)CCC2CCOC(=O)N2CCCc2ccc(C(=O)OC(C)C)s2)c1
InChIInChI=1S/C27H35F2NO5S/c1-17(2)35-25(32)23-9-8-22(36-23)6-5-12-30-21(11-13-34-26(30)33)7-10-24(31)27(28,29)20-15-18(3)14-19(4)16-20/h8-9,14-17,21,24,31H,5-7,10-13H2,1-4H3
InChIKeyIVYBAEGEOUFHAZ-UHFFFAOYSA-N
XLogP6.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate (CID 73218737) is propan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate is Cc1cc(C)cc(C(F)(F)C(O)CCC2CCOC(=O)N2CCCc2ccc(C(=O)OC(C)C)s2)c1.
What is the InChIKey of propan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
The InChIKey is IVYBAEGEOUFHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2NO5S/c1-17(2)35-25(32)23-9-8-22(36-23)6-5-12-30-21(11-13-34-26(30)33)7-10-24(31)27(28,29)20-15-18(3)14-19(4)16-20/h8-9,14-17,21,24,31H,5-7,10-13H2,1-4H3.
What are the key properties of propan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?
propan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate has a molecular weight of 523.64 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[3-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybutyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 73218737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).