4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid

C19H19FO5 — CID 163395539

IUPAC4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)OCC(C)C)cc2)cc1C(=O)O
InChIInChI=1S/C19H19FO5/c1-11(2)10-25-19(23)13-6-4-12(5-7-13)14-8-15(18(21)22)17(24-3)9-16(14)20/h4-9,11H,10H2,1-3H3,(H,21,22)
InChIKeyVMXDWGNONQKWQT-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.01
Rot. Bonds6

About 4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid

4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid (PubChem CID 163395539) has the molecular formula C19H19FO5 and a molecular weight of 346.35 g/mol. Its IUPAC name is 4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid
PubChem CID163395539
Molecular FormulaC19H19FO5
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)OCC(C)C)cc2)cc1C(=O)O
InChIInChI=1S/C19H19FO5/c1-11(2)10-25-19(23)13-6-4-12(5-7-13)14-8-15(18(21)22)17(24-3)9-16(14)20/h4-9,11H,10H2,1-3H3,(H,21,22)
InChIKeyVMXDWGNONQKWQT-UHFFFAOYSA-N
XLogP4.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-methoxy-4-phenylbenzoic acid
CID 170991634
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
2-methylpropyl 2-methoxy-4-methylbenzoate
CID 141306404
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate
CID 163395746
5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 91210060
2-methylpropyl 4-aminobenzoate
CID 23616374
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
2-(4-ethoxycarbonylphenyl)-5-fluorobenzoic acid
CID 53227867
4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159650836
[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate
CID 17149572
2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate
CID 101210960

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid?
The IUPAC name of 4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid (CID 163395539) is 4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid is COc1cc(F)c(-c2ccc(C(=O)OCC(C)C)cc2)cc1C(=O)O.
What is the InChIKey of 4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid?
The InChIKey is VMXDWGNONQKWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO5/c1-11(2)10-25-19(23)13-6-4-12(5-7-13)14-8-15(18(21)22)17(24-3)9-16(14)20/h4-9,11H,10H2,1-3H3,(H,21,22).
What are the key properties of 4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid?
4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid has a molecular weight of 346.35 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methoxy-5-[4-(2-methylpropoxycarbonyl)phenyl]benzoic acid is sourced from PubChem (CID 163395539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).