2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid

C40H42FN3O12S2 — CID 153301233

IUPAC2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCOCCOc1ccc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)c(F)c1
InChIInChI=1S/C40H42FN3O12S2/c41-32-25-29(56-24-23-54-20-19-53-21-22-55-26-34(45)46)5-10-33(32)44-39(49)35(57-30-6-1-27(2-7-30)37(47)42-11-15-51-16-12-42)36(40(44)50)58-31-8-3-28(4-9-31)38(48)43-13-17-52-18-14-43/h1-10,25H,11-24,26H2,(H,45,46)
InChIKeyAOVQPHKYHCVMJH-UHFFFAOYSA-N
MW839.92 g/mol
LogP3.95
Rot. Bonds19

About 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 153301233) has the molecular formula C40H42FN3O12S2 and a molecular weight of 839.92 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID153301233
Molecular FormulaC40H42FN3O12S2
Molecular Weight839.92 g/mol
Exact Mass839.22
IUPAC Name2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCOCCOc1ccc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)c(F)c1
InChIInChI=1S/C40H42FN3O12S2/c41-32-25-29(56-24-23-54-20-19-53-21-22-55-26-34(45)46)5-10-33(32)44-39(49)35(57-30-6-1-27(2-7-30)37(47)42-11-15-51-16-12-42)36(40(44)50)58-31-8-3-28(4-9-31)38(48)43-13-17-52-18-14-43/h1-10,25H,11-24,26H2,(H,45,46)
InChIKeyAOVQPHKYHCVMJH-UHFFFAOYSA-N
XLogP3.95
TPSA170.68 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.92
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 153301233) is 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid is O=C(O)COCCOCCOCCOc1ccc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)c(F)c1.
What is the InChIKey of 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is AOVQPHKYHCVMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN3O12S2/c41-32-25-29(56-24-23-54-20-19-53-21-22-55-26-34(45)46)5-10-33(32)44-39(49)35(57-30-6-1-27(2-7-30)37(47)42-11-15-51-16-12-42)36(40(44)50)58-31-8-3-28(4-9-31)38(48)43-13-17-52-18-14-43/h1-10,25H,11-24,26H2,(H,45,46).
What are the key properties of 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 839.92 g/mol, XLogP of 3.95, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 153301233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).