4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid

C74H78F2O6 — CID 163526845

About 4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid

4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid (PubChem CID 163526845) has the molecular formula C74H78F2O6 and a molecular weight of 1101.43 g/mol. Its IUPAC name is 4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid
• PubChem CID: 163526845
• Molecular Formula: C74H78F2O6
• Molecular Weight: 1101.43 g/mol
• Exact Mass: 1100.58
• IUPAC Name: 4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid
• SMILES: C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(CC1CC13CCC(C)(C)c1cc(C(F)CC)c(C(=C)c4ccc(C(=O)O)cc4)cc13)CCC21CC1CC1(C)CCC(C)(C)c2c1cc(C)c(C(=C)c1ccc(C(=O)O)cc1)c2F
• InChI: InChI=1S/C74H78F2O6/c1-13-62(75)56-36-57-59(35-55(56)44(5)47-16-22-50(23-17-47)67(79)80)73(30-27-69(57,7)8)39-52(73)37-71(11)29-31-74(60-34-54(41(2)32-58(60)71)43(4)46-14-20-49(21-15-46)66(77)78)40-53(74)38-72(12)28-26-70(9,10)64-61(72)33-42(3)63(65(64)76)45(6)48-18-24-51(25-19-48)68(81)82/h14-25,32-36,52-53,62H,4-6,13,26-31,37-40H2,1-3,7-12H3,(H,77,78)(H,79,80)(H,81,82)
• InChIKey: DPNFBVDRIGIKAW-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.43
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid?

The IUPAC name of 4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid (CID 163526845) is 4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid.

What is the SMILES notation for 4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid?

The canonical SMILES for 4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid is C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(CC1CC13CCC(C)(C)c1cc(C(F)CC)c(C(=C)c4ccc(C(=O)O)cc4)cc13)CCC21CC1CC1(C)CCC(C)(C)c2c1cc(C)c(C(=C)c1ccc(C(=O)O)cc1)c2F.

What is the InChIKey of 4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid?

The InChIKey is DPNFBVDRIGIKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H78F2O6/c1-13-62(75)56-36-57-59(35-55(56)44(5)47-16-22-50(23-17-47)67(79)80)73(30-27-69(57,7)8)39-52(73)37-71(11)29-31-74(60-34-54(41(2)32-58(60)71)43(4)46-14-20-49(21-15-46)66(77)78)40-53(74)38-72(12)28-26-70(9,10)64-61(72)33-42(3)63(65(64)76)45(6)48-18-24-51(25-19-48)68(81)82/h14-25,32-36,52-53,62H,4-6,13,26-31,37-40H2,1-3,7-12H3,(H,77,78)(H,79,80)(H,81,82).

What are the key properties of 4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid?

4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid has a molecular weight of 1101.43 g/mol, XLogP of 18.29, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 163526845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).