(3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone

C24H31NO3 — CID 16657207

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CC(O)C2c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H31NO3/c1-23(2,3)17-12-16(13-18(21(17)27)24(4,5)6)22(28)25-14-19(26)20(25)15-10-8-7-9-11-15/h7-13,19-20,26-27H,14H2,1-6H3
InChIKeyLPFQJAVRWXNOBS-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.55
Rot. Bonds2

About (3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone

(3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone (PubChem CID 16657207) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone
PubChem CID16657207
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CC(O)C2c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H31NO3/c1-23(2,3)17-12-16(13-18(21(17)27)24(4,5)6)22(28)25-14-19(26)20(25)15-10-8-7-9-11-15/h7-13,19-20,26-27H,14H2,1-6H3
InChIKeyLPFQJAVRWXNOBS-UHFFFAOYSA-N
XLogP4.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone (CID 16657207) is (3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone is CC(C)(C)c1cc(C(=O)N2CC(O)C2c2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone?
The InChIKey is LPFQJAVRWXNOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-23(2,3)17-12-16(13-18(21(17)27)24(4,5)6)22(28)25-14-19(26)20(25)15-10-8-7-9-11-15/h7-13,19-20,26-27H,14H2,1-6H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone?
(3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone has a molecular weight of 381.52 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone is sourced from PubChem (CID 16657207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).