4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one

C30H52N2O2 — CID 23393099

IUPAC4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCOc1cccc(N2CC(C)C(=O)N2)c1
InChIInChI=1S/C30H52N2O2/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)19-20-34-29-18-10-17-28(21-29)32-22-27(6)30(33)31-32/h10,17-18,21,23-27H,7-9,11-16,19-20,22H2,1-6H3,(H,31,33)
InChIKeyRHQUICWHRPRFFS-UHFFFAOYSA-N
MW472.76 g/mol
LogP8.02
Rot. Bonds17

About 4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one

4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one (PubChem CID 23393099) has the molecular formula C30H52N2O2 and a molecular weight of 472.76 g/mol. Its IUPAC name is 4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one.

Molecular Properties

Compound Name4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one
PubChem CID23393099
Molecular FormulaC30H52N2O2
Molecular Weight472.76 g/mol
Exact Mass472.40
IUPAC Name4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCOc1cccc(N2CC(C)C(=O)N2)c1
InChIInChI=1S/C30H52N2O2/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)19-20-34-29-18-10-17-28(21-29)32-22-27(6)30(33)31-32/h10,17-18,21,23-27H,7-9,11-16,19-20,22H2,1-6H3,(H,31,33)
InChIKeyRHQUICWHRPRFFS-UHFFFAOYSA-N
XLogP8.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)benzene
CID 141321330
1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene
CID 87315909
4-methyl-1-phenylpyrazolidin-3-one
CID 158996523
(4R)-4-methyl-1-phenylpyrazolidin-3-one
CID 685628
1-(3,7-dimethyloctoxy)-3-(4-methoxyphenyl)benzene
CID 141001120
1-(3,7-dimethyloctoxy)-3-(1-phenylethenyl)benzene
CID 54179192
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
1-(3-butoxyphenyl)pyrazolidin-3-one
CID 13012229
1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene
CID 101223776
[2,4-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methanol
CID 56940895
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one?
The IUPAC name of 4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one (CID 23393099) is 4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one.
What is the SMILES notation for 4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one?
The canonical SMILES for 4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one is CC(C)CCCC(C)CCCC(C)CCCC(C)CCOc1cccc(N2CC(C)C(=O)N2)c1.
What is the InChIKey of 4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one?
The InChIKey is RHQUICWHRPRFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O2/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)19-20-34-29-18-10-17-28(21-29)32-22-27(6)30(33)31-32/h10,17-18,21,23-27H,7-9,11-16,19-20,22H2,1-6H3,(H,31,33).
What are the key properties of 4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one?
4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one has a molecular weight of 472.76 g/mol, XLogP of 8.02, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one is sourced from PubChem (CID 23393099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).