methyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate

C31H33NO5 — CID 46888521

IUPACmethyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate
SMILESCOC(=O)Cc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIInChI=1S/C31H33NO5/c1-22(33)32-16-15-25-9-5-7-23-11-13-27(20-29(23)25)36-17-3-4-18-37-28-14-12-24-8-6-10-26(30(24)21-28)19-31(34)35-2/h5-14,20-21H,3-4,15-19H2,1-2H3,(H,32,33)
InChIKeyBIDDLRZUESRXIV-UHFFFAOYSA-N
MW499.61 g/mol
LogP5.63
Rot. Bonds12

About methyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate

methyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate (PubChem CID 46888521) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is methyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate
PubChem CID46888521
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Namemethyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate
SMILESCOC(=O)Cc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIInChI=1S/C31H33NO5/c1-22(33)32-16-15-25-9-5-7-23-11-13-27(20-29(23)25)36-17-3-4-18-37-28-14-12-24-8-6-10-26(30(24)21-28)19-31(34)35-2/h5-14,20-21H,3-4,15-19H2,1-2H3,(H,32,33)
InChIKeyBIDDLRZUESRXIV-UHFFFAOYSA-N
XLogP5.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate (CID 46888521) is methyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate is COC(=O)Cc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12.
What is the InChIKey of methyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate?
The InChIKey is BIDDLRZUESRXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5/c1-22(33)32-16-15-25-9-5-7-23-11-13-27(20-29(23)25)36-17-3-4-18-37-28-14-12-24-8-6-10-26(30(24)21-28)19-31(34)35-2/h5-14,20-21H,3-4,15-19H2,1-2H3,(H,32,33).
What are the key properties of methyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate?
methyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate has a molecular weight of 499.61 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate is sourced from PubChem (CID 46888521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).