ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid

C41H32F2O6 — CID 158371188

IUPACethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid
SMILESCCOC(=O)c1cccc(-c2ccccc2-c2cc(F)ccc2OC)c1.O=C(O)c1cccc(-c2ccccc2-c2cc(F)ccc2O)c1
InChIInChI=1S/C22H19FO3.C19H13FO3/c1-3-26-22(24)16-8-6-7-15(13-16)18-9-4-5-10-19(18)20-14-17(23)11-12-21(20)25-2;20-14-8-9-18(21)17(11-14)16-7-2-1-6-15(16)12-4-3-5-13(10-12)19(22)23/h4-14H,3H2,1-2H3;1-11,21H,(H,22,23)
InChIKeyGUQAKXBIAVTQQX-UHFFFAOYSA-N
MW658.70 g/mol
LogP9.91
Rot. Bonds8

About ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid

ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid (PubChem CID 158371188) has the molecular formula C41H32F2O6 and a molecular weight of 658.70 g/mol. Its IUPAC name is ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Nameethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid
PubChem CID158371188
Molecular FormulaC41H32F2O6
Molecular Weight658.70 g/mol
Exact Mass658.22
IUPAC Nameethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid
SMILESCCOC(=O)c1cccc(-c2ccccc2-c2cc(F)ccc2OC)c1.O=C(O)c1cccc(-c2ccccc2-c2cc(F)ccc2O)c1
InChIInChI=1S/C22H19FO3.C19H13FO3/c1-3-26-22(24)16-8-6-7-15(13-16)18-9-4-5-10-19(18)20-14-17(23)11-12-21(20)25-2;20-14-8-9-18(21)17(11-14)16-7-2-1-6-15(16)12-4-3-5-13(10-12)19(22)23/h4-14H,3H2,1-2H3;1-11,21H,(H,22,23)
InChIKeyGUQAKXBIAVTQQX-UHFFFAOYSA-N
XLogP9.91
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.70
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxyphenyl)benzoic acid
CID 2759547
3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]phenyl]benzoic acid
CID 10025908
4-fluoro-1-methoxy-2-(2-phenylphenyl)benzene
CID 69117197
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996
3-(2-fluoro-3-methoxyphenyl)benzoic acid
CID 53216650
3-(3-fluorophenyl)-4-methoxybenzoic acid
CID 39349091
4-(5-fluoro-2-hydroxyphenyl)-3-methoxybenzoic acid
CID 53225716
ethyl 3-(2-methylphenyl)benzoate
CID 161279352
ethyl 3-[3-(5-fluoro-2-methoxyphenyl)-2-oxopropyl]benzoate
CID 159856504
3-chloro-5-(5-fluoro-2-methoxyphenyl)benzoic acid
CID 53226601
ethyl 3-(2-bromophenyl)benzoate
CID 58730981
N-[2-[(3-chlorobenzoyl)amino]ethyl]-3-(5-fluoro-2-methoxyphenyl)benzamide
CID 134800977

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid?
The IUPAC name of ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid (CID 158371188) is ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid?
The canonical SMILES for ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid is CCOC(=O)c1cccc(-c2ccccc2-c2cc(F)ccc2OC)c1.O=C(O)c1cccc(-c2ccccc2-c2cc(F)ccc2O)c1.
What is the InChIKey of ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid?
The InChIKey is GUQAKXBIAVTQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO3.C19H13FO3/c1-3-26-22(24)16-8-6-7-15(13-16)18-9-4-5-10-19(18)20-14-17(23)11-12-21(20)25-2;20-14-8-9-18(21)17(11-14)16-7-2-1-6-15(16)12-4-3-5-13(10-12)19(22)23/h4-14H,3H2,1-2H3;1-11,21H,(H,22,23).
What are the key properties of ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid?
ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid has a molecular weight of 658.70 g/mol, XLogP of 9.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 158371188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).