4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid

C17H15FO5 — CID 53228416

IUPAC4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid
SMILESCCOC(=O)c1ccc(-c2ccc(C(=O)O)cc2OC)cc1F
InChIInChI=1S/C17H15FO5/c1-3-23-17(21)13-7-4-10(8-14(13)18)12-6-5-11(16(19)20)9-15(12)22-2/h4-9H,3H2,1-2H3,(H,19,20)
InChIKeyXUIPBMDKSHXIEA-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.38
Rot. Bonds5

About 4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid

4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid (PubChem CID 53228416) has the molecular formula C17H15FO5 and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid
PubChem CID53228416
Molecular FormulaC17H15FO5
Molecular Weight318.30 g/mol
Exact Mass318.09
IUPAC Name4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid
SMILESCCOC(=O)c1ccc(-c2ccc(C(=O)O)cc2OC)cc1F
InChIInChI=1S/C17H15FO5/c1-3-23-17(21)13-7-4-10(8-14(13)18)12-6-5-11(16(19)20)9-15(12)22-2/h4-9H,3H2,1-2H3,(H,19,20)
InChIKeyXUIPBMDKSHXIEA-UHFFFAOYSA-N
XLogP3.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid?
The IUPAC name of 4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid (CID 53228416) is 4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid?
The canonical SMILES for 4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid is CCOC(=O)c1ccc(-c2ccc(C(=O)O)cc2OC)cc1F.
What is the InChIKey of 4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid?
The InChIKey is XUIPBMDKSHXIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO5/c1-3-23-17(21)13-7-4-10(8-14(13)18)12-6-5-11(16(19)20)9-15(12)22-2/h4-9H,3H2,1-2H3,(H,19,20).
What are the key properties of 4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid?
4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid has a molecular weight of 318.30 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid is sourced from PubChem (CID 53228416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).