(1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid

C33H36F2O4 — CID 58379834

About (1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid

(1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58379834) has the molecular formula C33H36F2O4 and a molecular weight of 534.64 g/mol. Its IUPAC name is (1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
• PubChem CID: 58379834
• Molecular Formula: C33H36F2O4
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.26
• IUPAC Name: (1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
• SMILES: CO[C@H](c1cc(COc2ccc3c(c2F)[C@]2(CCC3)C[C@H]2C(=O)O)ccc1-c1cc(C)ccc1F)C(C)(C)C
• InChI: InChI=1S/C33H36F2O4/c1-19-8-12-26(34)23(15-19)22-11-9-20(16-24(22)30(38-5)32(2,3)4)18-39-27-13-10-21-7-6-14-33(28(21)29(27)35)17-25(33)31(36)37/h8-13,15-16,25,30H,6-7,14,17-18H2,1-5H3,(H,36,37)/t25-,30+,33+/m0/s1
• InChIKey: ZOYZUHZACZHMCQ-MWWWQXCZSA-N
• XLogP: 7.93
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?

The IUPAC name of (1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (CID 58379834) is (1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

What is the SMILES notation for (1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?

The canonical SMILES for (1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is CO[C@H](c1cc(COc2ccc3c(c2F)[C@]2(CCC3)C[C@H]2C(=O)O)ccc1-c1cc(C)ccc1F)C(C)(C)C.

What is the InChIKey of (1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?

The InChIKey is ZOYZUHZACZHMCQ-MWWWQXCZSA-N. The full InChI is InChI=1S/C33H36F2O4/c1-19-8-12-26(34)23(15-19)22-11-9-20(16-24(22)30(38-5)32(2,3)4)18-39-27-13-10-21-7-6-14-33(28(21)29(27)35)17-25(33)31(36)37/h8-13,15-16,25,30H,6-7,14,17-18H2,1-5H3,(H,36,37)/t25-,30+,33+/m0/s1.

What are the key properties of (1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?

(1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 534.64 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,4R)-5-fluoro-6-[[4-(2-fluoro-5-methylphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58379834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).