2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

C47H52F2N2O4 — CID 139316569

IUPAC2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESC=C(c1cnc(C(=O)OC)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)CCC1(C)CCC(C)(C)c2cc(C(=C)c3ccc(C(=O)O)c(F)c3F)c(C)cc21
InChIInChI=1S/C47H52F2N2O4/c1-26-20-34-37(23-33(26)29(4)38-24-51-39(25-50-38)43(54)55-11)47(10,17-14-44(34,5)6)19-18-46(9)16-15-45(7,8)35-22-32(27(2)21-36(35)46)28(3)30-12-13-31(42(52)53)41(49)40(30)48/h12-13,20-25H,3-4,14-19H2,1-2,5-11H3,(H,52,53)
InChIKeyKJIISUVVGYFGPH-UHFFFAOYSA-N
MW746.94 g/mol
LogP11.12
Rot. Bonds9

About 2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 139316569) has the molecular formula C47H52F2N2O4 and a molecular weight of 746.94 g/mol. Its IUPAC name is 2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
PubChem CID139316569
Molecular FormulaC47H52F2N2O4
Molecular Weight746.94 g/mol
Exact Mass746.39
IUPAC Name2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESC=C(c1cnc(C(=O)OC)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)CCC1(C)CCC(C)(C)c2cc(C(=C)c3ccc(C(=O)O)c(F)c3F)c(C)cc21
InChIInChI=1S/C47H52F2N2O4/c1-26-20-34-37(23-33(26)29(4)38-24-51-39(25-50-38)43(54)55-11)47(10,17-14-44(34,5)6)19-18-46(9)16-15-45(7,8)35-22-32(27(2)21-36(35)46)28(3)30-12-13-31(42(52)53)41(49)40(30)48/h12-13,20-25H,3-4,14-19H2,1-2,5-11H3,(H,52,53)
InChIKeyKJIISUVVGYFGPH-UHFFFAOYSA-N
XLogP11.12
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.94
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (CID 139316569) is 2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is C=C(c1cnc(C(=O)OC)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)CCC1(C)CCC(C)(C)c2cc(C(=C)c3ccc(C(=O)O)c(F)c3F)c(C)cc21.
What is the InChIKey of 2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is KJIISUVVGYFGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F2N2O4/c1-26-20-34-37(23-33(26)29(4)38-24-51-39(25-50-38)43(54)55-11)47(10,17-14-44(34,5)6)19-18-46(9)16-15-45(7,8)35-22-32(27(2)21-36(35)46)28(3)30-12-13-31(42(52)53)41(49)40(30)48/h12-13,20-25H,3-4,14-19H2,1-2,5-11H3,(H,52,53).
What are the key properties of 2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 746.94 g/mol, XLogP of 11.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[1-[5-[2-[7-[1-(5-methoxycarbonylpyrazin-2-yl)ethenyl]-1,4,4,6-tetramethyl-2,3-dihydronaphthalen-1-yl]ethyl]-3,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 139316569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).