methyl 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate

C32H35NO5 — CID 46888522

IUPACmethyl 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate
SMILESCOC(=O)C(C)c1ccc2cc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)ccc2c1
InChIInChI=1S/C32H35NO5/c1-22(32(35)36-3)26-9-10-28-20-29(14-12-27(28)19-26)37-17-4-5-18-38-30-13-11-24-7-6-8-25(31(24)21-30)15-16-33-23(2)34/h6-14,19-22H,4-5,15-18H2,1-3H3,(H,33,34)
InChIKeyHKMUTUPQTDJJAR-UHFFFAOYSA-N
MW513.63 g/mol
LogP6.19
Rot. Bonds12

About methyl 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate

methyl 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate (PubChem CID 46888522) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is methyl 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate
PubChem CID46888522
Molecular FormulaC32H35NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Namemethyl 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate
SMILESCOC(=O)C(C)c1ccc2cc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)ccc2c1
InChIInChI=1S/C32H35NO5/c1-22(32(35)36-3)26-9-10-28-20-29(14-12-27(28)19-26)37-17-4-5-18-38-30-13-11-24-7-6-8-25(31(24)21-30)15-16-33-23(2)34/h6-14,19-22H,4-5,15-18H2,1-3H3,(H,33,34)
InChIKeyHKMUTUPQTDJJAR-UHFFFAOYSA-N
XLogP6.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 56.19
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-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate?
The IUPAC name of methyl 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate (CID 46888522) is methyl 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate.
What is the SMILES notation for methyl 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate?
The canonical SMILES for methyl 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate is COC(=O)C(C)c1ccc2cc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)ccc2c1.
What is the InChIKey of methyl 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate?
The InChIKey is HKMUTUPQTDJJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO5/c1-22(32(35)36-3)26-9-10-28-20-29(14-12-27(28)19-26)37-17-4-5-18-38-30-13-11-24-7-6-8-25(31(24)21-30)15-16-33-23(2)34/h6-14,19-22H,4-5,15-18H2,1-3H3,(H,33,34).
What are the key properties of methyl 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate?
methyl 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate has a molecular weight of 513.63 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]propanoate is sourced from PubChem (CID 46888522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).