methyl 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate

C32H33NO5 — CID 10301190

IUPACmethyl 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc2)cc1
InChIInChI=1S/C32H33NO5/c1-23(34)33-19-18-27-7-5-6-26-14-17-30(22-31(26)27)38-21-4-3-20-37-29-15-12-25(13-16-29)24-8-10-28(11-9-24)32(35)36-2/h5-17,22H,3-4,18-21H2,1-2H3,(H,33,34)
InChIKeyPOTVIPHGYAOPMA-UHFFFAOYSA-N
MW511.62 g/mol
LogP6.21
Rot. Bonds12

About methyl 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate

methyl 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate (PubChem CID 10301190) has the molecular formula C32H33NO5 and a molecular weight of 511.62 g/mol. Its IUPAC name is methyl 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate
PubChem CID10301190
Molecular FormulaC32H33NO5
Molecular Weight511.62 g/mol
Exact Mass511.24
IUPAC Namemethyl 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc2)cc1
InChIInChI=1S/C32H33NO5/c1-23(34)33-19-18-27-7-5-6-26-14-17-30(22-31(26)27)38-21-4-3-20-37-29-15-12-25(13-16-29)24-8-10-28(11-9-24)32(35)36-2/h5-17,22H,3-4,18-21H2,1-2H3,(H,33,34)
InChIKeyPOTVIPHGYAOPMA-UHFFFAOYSA-N
XLogP6.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.21
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 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate (CID 10301190) is methyl 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate?
The InChIKey is POTVIPHGYAOPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO5/c1-23(34)33-19-18-27-7-5-6-26-14-17-30(22-31(26)27)38-21-4-3-20-37-29-15-12-25(13-16-29)24-8-10-28(11-9-24)32(35)36-2/h5-17,22H,3-4,18-21H2,1-2H3,(H,33,34).
What are the key properties of methyl 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate?
methyl 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate has a molecular weight of 511.62 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]phenyl]benzoate is sourced from PubChem (CID 10301190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).