2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol

C30H28F2O5 — CID 158646614

IUPAC2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol
SMILESCc1ccc(COc2ccc(C(=O)O)c(F)c2)cc1.Cc1ccc(COc2ccc(CO)c(F)c2)cc1
InChIInChI=1S/C15H13FO3.C15H15FO2/c1-10-2-4-11(5-3-10)9-19-12-6-7-13(15(17)18)14(16)8-12;1-11-2-4-12(5-3-11)10-18-14-7-6-13(9-17)15(16)8-14/h2-8H,9H2,1H3,(H,17,18);2-8,17H,9-10H2,1H3
InChIKeyIBAWYOOAFCKJRK-UHFFFAOYSA-N
MW506.55 g/mol
LogP6.62
Rot. Bonds8

About 2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol

2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol (PubChem CID 158646614) has the molecular formula C30H28F2O5 and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol.

Molecular Properties

Compound Name2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol
PubChem CID158646614
Molecular FormulaC30H28F2O5
Molecular Weight506.55 g/mol
Exact Mass506.19
IUPAC Name2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol
SMILESCc1ccc(COc2ccc(C(=O)O)c(F)c2)cc1.Cc1ccc(COc2ccc(CO)c(F)c2)cc1
InChIInChI=1S/C15H13FO3.C15H15FO2/c1-10-2-4-11(5-3-10)9-19-12-6-7-13(15(17)18)14(16)8-12;1-11-2-4-12(5-3-11)10-18-14-7-6-13(9-17)15(16)8-14/h2-8H,9H2,1H3,(H,17,18);2-8,17H,9-10H2,1H3
InChIKeyIBAWYOOAFCKJRK-UHFFFAOYSA-N
XLogP6.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol with MolForge

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Related Compounds

[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol;methane
CID 158963086
4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid
CID 107675339
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360
4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 106698232
2-fluoro-4-[(5-fluoro-2-methylphenyl)methoxy]benzoic acid
CID 107675308
4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698455
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
1-[4-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]-2-(4-methylphenyl)ethanone
CID 91871423
2-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 102875976
3-fluoro-4-[(4-methylphenoxy)methyl]benzoic acid
CID 63073092
5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702
trifluoro-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]boranuide
CID 65202804

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol?
The IUPAC name of 2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol (CID 158646614) is 2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol.
What is the SMILES notation for 2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol?
The canonical SMILES for 2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol is Cc1ccc(COc2ccc(C(=O)O)c(F)c2)cc1.Cc1ccc(COc2ccc(CO)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol?
The InChIKey is IBAWYOOAFCKJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO3.C15H15FO2/c1-10-2-4-11(5-3-10)9-19-12-6-7-13(15(17)18)14(16)8-12;1-11-2-4-12(5-3-11)10-18-14-7-6-13(9-17)15(16)8-14/h2-8H,9H2,1H3,(H,17,18);2-8,17H,9-10H2,1H3.
What are the key properties of 2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol?
2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol has a molecular weight of 506.55 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol is sourced from PubChem (CID 158646614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).