1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one

C31H37NO4 — CID 10648682

IUPAC1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(COCc2cccc(COCc3ccc(C(=O)C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C31H37NO4/c1-30(2,3)28(33)24-14-10-22(11-15-24)18-35-20-26-8-7-9-27(32-26)21-36-19-23-12-16-25(17-13-23)29(34)31(4,5)6/h7-17H,18-21H2,1-6H3
InChIKeyNVENBNIWTLGZOJ-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.97
Rot. Bonds10

About 1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one

1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one (PubChem CID 10648682) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is 1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one
PubChem CID10648682
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(COCc2cccc(COCc3ccc(C(=O)C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C31H37NO4/c1-30(2,3)28(33)24-14-10-22(11-15-24)18-35-20-26-8-7-9-27(32-26)21-36-19-23-12-16-25(17-13-23)29(34)31(4,5)6/h7-17H,18-21H2,1-6H3
InChIKeyNVENBNIWTLGZOJ-UHFFFAOYSA-N
XLogP6.97
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one (CID 10648682) is 1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccc(COCc2cccc(COCc3ccc(C(=O)C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is NVENBNIWTLGZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4/c1-30(2,3)28(33)24-14-10-22(11-15-24)18-35-20-26-8-7-9-27(32-26)21-36-19-23-12-16-25(17-13-23)29(34)31(4,5)6/h7-17H,18-21H2,1-6H3.
What are the key properties of 1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one?
1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 487.64 g/mol, XLogP of 6.97, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[[4-(2,2-dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 10648682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).