bis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate

C62H54F10N2O8 — CID 22261863

IUPACbis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-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)c1cccc2c1C=CCCC2)OC(c1ccc(F)cc1)C(Cc1cccc(OC(F)(F)C(F)F)c1)NC(=O)c1cccc2c1C=CCCC2
InChIInChI=1S/C62H54F10N2O8/c63-43-27-23-41(24-28-43)55(51(35-37-11-7-17-45(33-37)81-61(69,70)59(65)66)73-57(77)49-21-9-15-39-13-3-1-5-19-47(39)49)79-53(75)31-32-54(76)80-56(42-25-29-44(64)30-26-42)52(36-38-12-8-18-46(34-38)82-62(71,72)60(67)68)74-58(78)50-22-10-16-40-14-4-2-6-20-48(40)50/h5-12,15-30,33-34,51-52,55-56,59-60H,1-4,13-14,31-32,35-36H2,(H,73,77)(H,74,78)
InChIKeyLVUGYPKLHLJBNR-UHFFFAOYSA-N
MW1145.10 g/mol
LogP13.87
Rot. Bonds23

About bis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate

bis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate (PubChem CID 22261863) has the molecular formula C62H54F10N2O8 and a molecular weight of 1145.10 g/mol. Its IUPAC name is bis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate.

Molecular Properties

Compound Namebis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate
PubChem CID22261863
Molecular FormulaC62H54F10N2O8
Molecular Weight1145.10 g/mol
Exact Mass1144.37
IUPAC Namebis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-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)c1cccc2c1C=CCCC2)OC(c1ccc(F)cc1)C(Cc1cccc(OC(F)(F)C(F)F)c1)NC(=O)c1cccc2c1C=CCCC2
InChIInChI=1S/C62H54F10N2O8/c63-43-27-23-41(24-28-43)55(51(35-37-11-7-17-45(33-37)81-61(69,70)59(65)66)73-57(77)49-21-9-15-39-13-3-1-5-19-47(39)49)79-53(75)31-32-54(76)80-56(42-25-29-44(64)30-26-42)52(36-38-12-8-18-46(34-38)82-62(71,72)60(67)68)74-58(78)50-22-10-16-40-14-4-2-6-20-48(40)50/h5-12,15-30,33-34,51-52,55-56,59-60H,1-4,13-14,31-32,35-36H2,(H,73,77)(H,74,78)
InChIKeyLVUGYPKLHLJBNR-UHFFFAOYSA-N
XLogP13.87
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.10
LogP ≤ 513.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate?
The IUPAC name of bis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate (CID 22261863) is bis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate.
What is the SMILES notation for bis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate?
The canonical SMILES for bis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-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)c1cccc2c1C=CCCC2)OC(c1ccc(F)cc1)C(Cc1cccc(OC(F)(F)C(F)F)c1)NC(=O)c1cccc2c1C=CCCC2.
What is the InChIKey of bis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate?
The InChIKey is LVUGYPKLHLJBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54F10N2O8/c63-43-27-23-41(24-28-43)55(51(35-37-11-7-17-45(33-37)81-61(69,70)59(65)66)73-57(77)49-21-9-15-39-13-3-1-5-19-47(39)49)79-53(75)31-32-54(76)80-56(42-25-29-44(64)30-26-42)52(36-38-12-8-18-46(34-38)82-62(71,72)60(67)68)74-58(78)50-22-10-16-40-14-4-2-6-20-48(40)50/h5-12,15-30,33-34,51-52,55-56,59-60H,1-4,13-14,31-32,35-36H2,(H,73,77)(H,74,78).
What are the key properties of bis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate?
bis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate has a molecular weight of 1145.10 g/mol, XLogP of 13.87, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate is sourced from PubChem (CID 22261863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).