1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one

C25H29NO3 — CID 20747656

IUPAC1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one
SMILESCOCOCCCCc1cnccc1CC(=O)C(C)c1cccc2ccccc12
InChIInChI=1S/C25H29NO3/c1-19(23-12-7-10-20-8-3-4-11-24(20)23)25(27)16-21-13-14-26-17-22(21)9-5-6-15-29-18-28-2/h3-4,7-8,10-14,17,19H,5-6,9,15-16,18H2,1-2H3
InChIKeyUVHAPPWDYGTRIL-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.09
Rot. Bonds11

About 1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one

1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one (PubChem CID 20747656) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one.

Molecular Properties

Compound Name1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one
PubChem CID20747656
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one
SMILESCOCOCCCCc1cnccc1CC(=O)C(C)c1cccc2ccccc12
InChIInChI=1S/C25H29NO3/c1-19(23-12-7-10-20-8-3-4-11-24(20)23)25(27)16-21-13-14-26-17-22(21)9-5-6-15-29-18-28-2/h3-4,7-8,10-14,17,19H,5-6,9,15-16,18H2,1-2H3
InChIKeyUVHAPPWDYGTRIL-UHFFFAOYSA-N
XLogP5.09
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one?
The IUPAC name of 1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one (CID 20747656) is 1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one.
What is the SMILES notation for 1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one?
The canonical SMILES for 1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one is COCOCCCCc1cnccc1CC(=O)C(C)c1cccc2ccccc12.
What is the InChIKey of 1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one?
The InChIKey is UVHAPPWDYGTRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-19(23-12-7-10-20-8-3-4-11-24(20)23)25(27)16-21-13-14-26-17-22(21)9-5-6-15-29-18-28-2/h3-4,7-8,10-14,17,19H,5-6,9,15-16,18H2,1-2H3.
What are the key properties of 1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one?
1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one has a molecular weight of 391.51 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one is sourced from PubChem (CID 20747656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).