2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate

C41H64N2O10 — CID 157398980

IUPAC2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
SMILESCCCCCc1ccc(OCCOCCOC(=O)CCCCCNC(=O)OCCOCCOc2ccc(CCCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C41H64N2O10/c1-5-6-8-13-34-16-20-36(21-17-34)49-30-26-47-28-32-51-38(44)15-9-7-11-24-42-39(45)52-33-29-48-27-31-50-37-22-18-35(19-23-37)14-10-12-25-43-40(46)53-41(2,3)4/h16-23H,5-15,24-33H2,1-4H3,(H,42,45)(H,43,46)
InChIKeyIJNAFZOQZYFXMM-UHFFFAOYSA-N
MW744.97 g/mol
LogP7.59
Rot. Bonds29

About 2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate

2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate (PubChem CID 157398980) has the molecular formula C41H64N2O10 and a molecular weight of 744.97 g/mol. Its IUPAC name is 2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate.

Molecular Properties

Compound Name2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
PubChem CID157398980
Molecular FormulaC41H64N2O10
Molecular Weight744.97 g/mol
Exact Mass744.46
IUPAC Name2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
SMILESCCCCCc1ccc(OCCOCCOC(=O)CCCCCNC(=O)OCCOCCOc2ccc(CCCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C41H64N2O10/c1-5-6-8-13-34-16-20-36(21-17-34)49-30-26-47-28-32-51-38(44)15-9-7-11-24-42-39(45)52-33-29-48-27-31-50-37-22-18-35(19-23-37)14-10-12-25-43-40(46)53-41(2,3)4/h16-23H,5-15,24-33H2,1-4H3,(H,42,45)(H,43,46)
InChIKeyIJNAFZOQZYFXMM-UHFFFAOYSA-N
XLogP7.59
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.97
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethyl 6-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398979
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
tert-butyl N-[4-[4-[2-(pentan-3-ylamino)ethoxy]phenyl]butyl]carbamate
CID 142694596
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
1-[2-[2-(4-butylphenoxy)ethoxy]ethyl]-3-[4-[2-[2-(4-butylphenoxy)ethoxy]ethylcarbamoylamino]butyl]urea
CID 121385186
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
butyl N-(5-phenylpentyl)carbamate
CID 69404409
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 88506811
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 132605048

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate?
The IUPAC name of 2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate (CID 157398980) is 2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate.
What is the SMILES notation for 2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate?
The canonical SMILES for 2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate is CCCCCc1ccc(OCCOCCOC(=O)CCCCCNC(=O)OCCOCCOc2ccc(CCCCNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate?
The InChIKey is IJNAFZOQZYFXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N2O10/c1-5-6-8-13-34-16-20-36(21-17-34)49-30-26-47-28-32-51-38(44)15-9-7-11-24-42-39(45)52-33-29-48-27-31-50-37-22-18-35(19-23-37)14-10-12-25-43-40(46)53-41(2,3)4/h16-23H,5-15,24-33H2,1-4H3,(H,42,45)(H,43,46).
What are the key properties of 2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate?
2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate has a molecular weight of 744.97 g/mol, XLogP of 7.59, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate is sourced from PubChem (CID 157398980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).