4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid

C52H66N2O13 — CID 102428299

IUPAC4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC(=O)c2ccc(OCCCCCCCN3CCOCCOCCN(CCCCCCCOc4ccc(C(=O)Oc5ccc(C(=O)O)cc5)cc4)CCOCC3)cc2)cc1
InChIInChI=1S/C52H66N2O13/c55-49(56)41-11-23-47(24-12-41)66-51(59)43-15-19-45(20-16-43)64-33-9-5-1-3-7-27-53-29-35-61-36-30-54(32-38-63-40-39-62-37-31-53)28-8-4-2-6-10-34-65-46-21-17-44(18-22-46)52(60)67-48-25-13-42(14-26-48)50(57)58/h11-26H,1-10,27-40H2,(H,55,56)(H,57,58)
InChIKeyKQXRPSXYODJEIV-UHFFFAOYSA-N
MW927.10 g/mol
LogP8.55
Rot. Bonds24

About 4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid

4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid (PubChem CID 102428299) has the molecular formula C52H66N2O13 and a molecular weight of 927.10 g/mol. Its IUPAC name is 4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid
PubChem CID102428299
Molecular FormulaC52H66N2O13
Molecular Weight927.10 g/mol
Exact Mass926.46
IUPAC Name4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC(=O)c2ccc(OCCCCCCCN3CCOCCOCCN(CCCCCCCOc4ccc(C(=O)Oc5ccc(C(=O)O)cc5)cc4)CCOCC3)cc2)cc1
InChIInChI=1S/C52H66N2O13/c55-49(56)41-11-23-47(24-12-41)66-51(59)43-15-19-45(20-16-43)64-33-9-5-1-3-7-27-53-29-35-61-36-30-54(32-38-63-40-39-62-37-31-53)28-8-4-2-6-10-34-65-46-21-17-44(18-22-46)52(60)67-48-25-13-42(14-26-48)50(57)58/h11-26H,1-10,27-40H2,(H,55,56)(H,57,58)
InChIKeyKQXRPSXYODJEIV-UHFFFAOYSA-N
XLogP8.55
TPSA179.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.10
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid with MolForge

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Related Compounds

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CID 15468091
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CID 63075111

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid?
The IUPAC name of 4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid (CID 102428299) is 4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid.
What is the SMILES notation for 4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid?
The canonical SMILES for 4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid is O=C(O)c1ccc(OC(=O)c2ccc(OCCCCCCCN3CCOCCOCCN(CCCCCCCOc4ccc(C(=O)Oc5ccc(C(=O)O)cc5)cc4)CCOCC3)cc2)cc1.
What is the InChIKey of 4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid?
The InChIKey is KQXRPSXYODJEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N2O13/c55-49(56)41-11-23-47(24-12-41)66-51(59)43-15-19-45(20-16-43)64-33-9-5-1-3-7-27-53-29-35-61-36-30-54(32-38-63-40-39-62-37-31-53)28-8-4-2-6-10-34-65-46-21-17-44(18-22-46)52(60)67-48-25-13-42(14-26-48)50(57)58/h11-26H,1-10,27-40H2,(H,55,56)(H,57,58).
What are the key properties of 4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid?
4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid has a molecular weight of 927.10 g/mol, XLogP of 8.55, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid is sourced from PubChem (CID 102428299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).