(2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate

C45H68F2N2O20 — CID 91552855

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CCCCCC(=O)On1c(O)ccc1O)C(=O)c1cc2cc(F)c(O)c(F)c2oc1=O
InChIInChI=1S/C45H68F2N2O20/c1-56-11-12-58-15-16-60-19-20-62-23-24-64-27-28-66-31-32-67-30-29-65-26-25-63-22-21-61-18-17-59-14-13-57-10-9-48(8-4-2-3-5-40(52)69-49-38(50)6-7-39(49)51)44(54)36-33-35-34-37(46)42(53)41(47)43(35)68-45(36)55/h6-7,33-34,50-51,53H,2-5,8-32H2,1H3
InChIKeyCOZUSUAVUFEYLO-UHFFFAOYSA-N
MW995.03 g/mol
LogP2.48
Rot. Bonds44

About (2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate (PubChem CID 91552855) has the molecular formula C45H68F2N2O20 and a molecular weight of 995.03 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate
PubChem CID91552855
Molecular FormulaC45H68F2N2O20
Molecular Weight995.03 g/mol
Exact Mass994.43
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CCCCCC(=O)On1c(O)ccc1O)C(=O)c1cc2cc(F)c(O)c(F)c2oc1=O
InChIInChI=1S/C45H68F2N2O20/c1-56-11-12-58-15-16-60-19-20-62-23-24-64-27-28-66-31-32-67-30-29-65-26-25-63-22-21-61-18-17-59-14-13-57-10-9-48(8-4-2-3-5-40(52)69-49-38(50)6-7-39(49)51)44(54)36-33-35-34-37(46)42(53)41(47)43(35)68-45(36)55/h6-7,33-34,50-51,53H,2-5,8-32H2,1H3
InChIKeyCOZUSUAVUFEYLO-UHFFFAOYSA-N
XLogP2.48
TPSA253.20 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.03
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate (CID 91552855) is (2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CCCCCC(=O)On1c(O)ccc1O)C(=O)c1cc2cc(F)c(O)c(F)c2oc1=O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate?
The InChIKey is COZUSUAVUFEYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68F2N2O20/c1-56-11-12-58-15-16-60-19-20-62-23-24-64-27-28-66-31-32-67-30-29-65-26-25-63-22-21-61-18-17-59-14-13-57-10-9-48(8-4-2-3-5-40(52)69-49-38(50)6-7-39(49)51)44(54)36-33-35-34-37(46)42(53)41(47)43(35)68-45(36)55/h6-7,33-34,50-51,53H,2-5,8-32H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate has a molecular weight of 995.03 g/mol, XLogP of 2.48, 44 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[(6,8-difluoro-7-hydroxy-2-oxochromene-3-carbonyl)-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexanoate is sourced from PubChem (CID 91552855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).