4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid

C88H90ClF10N3O16 — CID 173011452

IUPAC4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid
SMILESCOCc1cc(C(=O)O)ccc1-c1ccccc1C(F)(F)F.COCc1cc(C(=O)O)ccc1-c1ccccc1Cl.COCc1cc(C(=O)O)ccc1-c1ccccc1F.COCc1cc(C(=O)O)ccc1N1CCCC1C.C[C@@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.C[C@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C16H13F3O3.C15H13ClO3.C15H13FO3.2C14H16F3NO2.C14H19NO3/c1-22-9-11-8-10(15(20)21)6-7-12(11)13-4-2-3-5-14(13)16(17,18)19;2*1-19-9-11-8-10(15(17)18)6-7-12(11)13-4-2-3-5-14(13)16;2*1-9-4-2-3-7-18(9)12-6-5-10(13(19)20)8-11(12)14(15,16)17;1-10-4-3-7-15(10)13-6-5-11(14(16)17)8-12(13)9-18-2/h2-8H,9H2,1H3,(H,20,21);2*2-8H,9H2,1H3,(H,17,18);2*5-6,8-9H,2-4,7H2,1H3,(H,19,20);5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,17)/t;;;2*9-;/m...10./s1
InChIKeyOENJGINWUKPTGF-DGWCOUDDSA-N
MW1671.13 g/mol
LogP21.49
Rot. Bonds20

About 4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid

4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid (PubChem CID 173011452) has the molecular formula C88H90ClF10N3O16 and a molecular weight of 1671.13 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid
PubChem CID173011452
Molecular FormulaC88H90ClF10N3O16
Molecular Weight1671.13 g/mol
Exact Mass1669.58
IUPAC Name4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid
SMILESCOCc1cc(C(=O)O)ccc1-c1ccccc1C(F)(F)F.COCc1cc(C(=O)O)ccc1-c1ccccc1Cl.COCc1cc(C(=O)O)ccc1-c1ccccc1F.COCc1cc(C(=O)O)ccc1N1CCCC1C.C[C@@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.C[C@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C16H13F3O3.C15H13ClO3.C15H13FO3.2C14H16F3NO2.C14H19NO3/c1-22-9-11-8-10(15(20)21)6-7-12(11)13-4-2-3-5-14(13)16(17,18)19;2*1-19-9-11-8-10(15(17)18)6-7-12(11)13-4-2-3-5-14(13)16;2*1-9-4-2-3-7-18(9)12-6-5-10(13(19)20)8-11(12)14(15,16)17;1-10-4-3-7-15(10)13-6-5-11(14(16)17)8-12(13)9-18-2/h2-8H,9H2,1H3,(H,20,21);2*2-8H,9H2,1H3,(H,17,18);2*5-6,8-9H,2-4,7H2,1H3,(H,19,20);5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,17)/t;;;2*9-;/m...10./s1
InChIKeyOENJGINWUKPTGF-DGWCOUDDSA-N
XLogP21.49
TPSA270.44 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001671.13
LogP ≤ 521.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid (CID 173011452) is 4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid is COCc1cc(C(=O)O)ccc1-c1ccccc1C(F)(F)F.COCc1cc(C(=O)O)ccc1-c1ccccc1Cl.COCc1cc(C(=O)O)ccc1-c1ccccc1F.COCc1cc(C(=O)O)ccc1N1CCCC1C.C[C@@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.C[C@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is OENJGINWUKPTGF-DGWCOUDDSA-N. The full InChI is InChI=1S/C16H13F3O3.C15H13ClO3.C15H13FO3.2C14H16F3NO2.C14H19NO3/c1-22-9-11-8-10(15(20)21)6-7-12(11)13-4-2-3-5-14(13)16(17,18)19;2*1-19-9-11-8-10(15(17)18)6-7-12(11)13-4-2-3-5-14(13)16;2*1-9-4-2-3-7-18(9)12-6-5-10(13(19)20)8-11(12)14(15,16)17;1-10-4-3-7-15(10)13-6-5-11(14(16)17)8-12(13)9-18-2/h2-8H,9H2,1H3,(H,20,21);2*2-8H,9H2,1H3,(H,17,18);2*5-6,8-9H,2-4,7H2,1H3,(H,19,20);5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,17)/t;;;2*9-;/m...10./s1.
What are the key properties of 4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid?
4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 1671.13 g/mol, XLogP of 21.49, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 173011452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).