1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate

C45H41F13N2O9 — CID 91056121

IUPAC1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate
SMILESCCC(CC(Cc1c(C)c(O)n(-c2ccccc2)c1O)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C45H41F13N2O9/c1-3-28(37(63)68-22-19-40(46,47)41(48,49)42(50,51)43(52,53)44(54,55)45(56,57)58)23-30(24-34-26(2)35(61)60(36(34)62)31-9-5-4-6-10-31)38(64)67-21-8-7-20-66-32-17-13-29(14-18-32)39(65)69-33-15-11-27(25-59)12-16-33/h4-6,9-18,28,30,61-62H,3,7-8,19-24H2,1-2H3
InChIKeyFFXXNQVENSKZAI-UHFFFAOYSA-N
MW1000.80 g/mol
LogP10.94
Rot. Bonds23

About 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate

1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate (PubChem CID 91056121) has the molecular formula C45H41F13N2O9 and a molecular weight of 1000.80 g/mol. Its IUPAC name is 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate.

Molecular Properties

Compound Name1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate
PubChem CID91056121
Molecular FormulaC45H41F13N2O9
Molecular Weight1000.80 g/mol
Exact Mass1000.26
IUPAC Name1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate
SMILESCCC(CC(Cc1c(C)c(O)n(-c2ccccc2)c1O)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C45H41F13N2O9/c1-3-28(37(63)68-22-19-40(46,47)41(48,49)42(50,51)43(52,53)44(54,55)45(56,57)58)23-30(24-34-26(2)35(61)60(36(34)62)31-9-5-4-6-10-31)38(64)67-21-8-7-20-66-32-17-13-29(14-18-32)39(65)69-33-15-11-27(25-59)12-16-33/h4-6,9-18,28,30,61-62H,3,7-8,19-24H2,1-2H3
InChIKeyFFXXNQVENSKZAI-UHFFFAOYSA-N
XLogP10.94
TPSA157.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.80
LogP ≤ 510.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate?
The IUPAC name of 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate (CID 91056121) is 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate.
What is the SMILES notation for 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate?
The canonical SMILES for 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate is CCC(CC(Cc1c(C)c(O)n(-c2ccccc2)c1O)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate?
The InChIKey is FFXXNQVENSKZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41F13N2O9/c1-3-28(37(63)68-22-19-40(46,47)41(48,49)42(50,51)43(52,53)44(54,55)45(56,57)58)23-30(24-34-26(2)35(61)60(36(34)62)31-9-5-4-6-10-31)38(64)67-21-8-7-20-66-32-17-13-29(14-18-32)39(65)69-33-15-11-27(25-59)12-16-33/h4-6,9-18,28,30,61-62H,3,7-8,19-24H2,1-2H3.
What are the key properties of 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate?
1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate has a molecular weight of 1000.80 g/mol, XLogP of 10.94, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate is sourced from PubChem (CID 91056121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).