bis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate

C60H44F12N2O8 — CID 22261631

IUPACbis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate
SMILESO=C(CCC(=O)OC(c1ccc(F)cc1)C(Cc1cccc(OC(F)(F)C(F)F)c1)NC(=O)c1ccc(F)c2ccccc12)OC(c1ccc(F)cc1)C(Cc1cccc(OC(F)(F)C(F)F)c1)NC(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C60H44F12N2O8/c61-37-19-15-35(16-20-37)53(49(31-33-7-5-9-39(29-33)81-59(69,70)57(65)66)73-55(77)45-23-25-47(63)43-13-3-1-11-41(43)45)79-51(75)27-28-52(76)80-54(36-17-21-38(62)22-18-36)50(32-34-8-6-10-40(30-34)82-60(71,72)58(67)68)74-56(78)46-24-26-48(64)44-14-4-2-12-42(44)46/h1-26,29-30,49-50,53-54,57-58H,27-28,31-32H2,(H,73,77)(H,74,78)
InChIKeyGLCPIBLROYWJLR-UHFFFAOYSA-N
MW1148.99 g/mol
LogP13.75
Rot. Bonds23

About bis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate

bis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate (PubChem CID 22261631) has the molecular formula C60H44F12N2O8 and a molecular weight of 1148.99 g/mol. Its IUPAC name is bis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate.

Molecular Properties

Compound Namebis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate
PubChem CID22261631
Molecular FormulaC60H44F12N2O8
Molecular Weight1148.99 g/mol
Exact Mass1148.29
IUPAC Namebis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate
SMILESO=C(CCC(=O)OC(c1ccc(F)cc1)C(Cc1cccc(OC(F)(F)C(F)F)c1)NC(=O)c1ccc(F)c2ccccc12)OC(c1ccc(F)cc1)C(Cc1cccc(OC(F)(F)C(F)F)c1)NC(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C60H44F12N2O8/c61-37-19-15-35(16-20-37)53(49(31-33-7-5-9-39(29-33)81-59(69,70)57(65)66)73-55(77)45-23-25-47(63)43-13-3-1-11-41(43)45)79-51(75)27-28-52(76)80-54(36-17-21-38(62)22-18-36)50(32-34-8-6-10-40(30-34)82-60(71,72)58(67)68)74-56(78)46-24-26-48(64)44-14-4-2-12-42(44)46/h1-26,29-30,49-50,53-54,57-58H,27-28,31-32H2,(H,73,77)(H,74,78)
InChIKeyGLCPIBLROYWJLR-UHFFFAOYSA-N
XLogP13.75
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.99
LogP ≤ 513.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate?
The IUPAC name of bis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate (CID 22261631) is bis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate.
What is the SMILES notation for bis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate?
The canonical SMILES for bis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate is O=C(CCC(=O)OC(c1ccc(F)cc1)C(Cc1cccc(OC(F)(F)C(F)F)c1)NC(=O)c1ccc(F)c2ccccc12)OC(c1ccc(F)cc1)C(Cc1cccc(OC(F)(F)C(F)F)c1)NC(=O)c1ccc(F)c2ccccc12.
What is the InChIKey of bis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate?
The InChIKey is GLCPIBLROYWJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44F12N2O8/c61-37-19-15-35(16-20-37)53(49(31-33-7-5-9-39(29-33)81-59(69,70)57(65)66)73-55(77)45-23-25-47(63)43-13-3-1-11-41(43)45)79-51(75)27-28-52(76)80-54(36-17-21-38(62)22-18-36)50(32-34-8-6-10-40(30-34)82-60(71,72)58(67)68)74-56(78)46-24-26-48(64)44-14-4-2-12-42(44)46/h1-26,29-30,49-50,53-54,57-58H,27-28,31-32H2,(H,73,77)(H,74,78).
What are the key properties of bis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate?
bis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate has a molecular weight of 1148.99 g/mol, XLogP of 13.75, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate is sourced from PubChem (CID 22261631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).