2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid

C29H25FO6 — CID 23538369

IUPAC2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(C(=O)O)c1-c1ccc(OCc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C29H25FO6/c1-17-4-6-18(7-5-17)16-36-24-13-10-20(14-23(24)30)26-25(34-2)15-22(19-8-11-21(31)12-9-19)28(35-3)27(26)29(32)33/h4-15,31H,16H2,1-3H3,(H,32,33)
InChIKeyLUUCIGURFMDMJH-UHFFFAOYSA-N
MW488.51 g/mol
LogP6.47
Rot. Bonds8

About 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid

2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid (PubChem CID 23538369) has the molecular formula C29H25FO6 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid
PubChem CID23538369
Molecular FormulaC29H25FO6
Molecular Weight488.51 g/mol
Exact Mass488.16
IUPAC Name2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(C(=O)O)c1-c1ccc(OCc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C29H25FO6/c1-17-4-6-18(7-5-17)16-36-24-13-10-20(14-23(24)30)26-25(34-2)15-22(19-8-11-21(31)12-9-19)28(35-3)27(26)29(32)33/h4-15,31H,16H2,1-3H3,(H,32,33)
InChIKeyLUUCIGURFMDMJH-UHFFFAOYSA-N
XLogP6.47
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23539246
2-(3-fluoro-4-phenylmethoxyphenyl)-5-(4-hydroxyphenyl)-6-methoxy-3-methylphenol
CID 23538563
2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenol;[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(2-methoxyphenyl)phenyl] methanesulfonate;2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid;methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
CID 161450334
2-[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23538420
5-(4-hydroxy-3,5-dimethylphenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol
CID 23539221
5-(4-hydroxyphenyl)-2-[3-hydroxy-4-(pyridin-4-ylmethoxy)phenyl]-3,6-dimethoxyphenol
CID 23539239
[4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538555
[4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 58863952
[4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 23539095
1-[3-fluoro-4-[(4-hydroxyphenyl)methoxy]phenyl]ethanone
CID 113389556
5-(3-fluoro-4-phenylmethoxyphenyl)-2-hydroxy-3-methoxybenzaldehyde
CID 59599822
[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate
CID 21049301

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid?
The IUPAC name of 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid (CID 23538369) is 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid?
The canonical SMILES for 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid is COc1cc(-c2ccc(O)cc2)c(OC)c(C(=O)O)c1-c1ccc(OCc2ccc(C)cc2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid?
The InChIKey is LUUCIGURFMDMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FO6/c1-17-4-6-18(7-5-17)16-36-24-13-10-20(14-23(24)30)26-25(34-2)15-22(19-8-11-21(31)12-9-19)28(35-3)27(26)29(32)33/h4-15,31H,16H2,1-3H3,(H,32,33).
What are the key properties of 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid?
2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid has a molecular weight of 488.51 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid is sourced from PubChem (CID 23538369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).