2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid

C16H13FO5 — CID 53228031

IUPAC2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid
SMILESCOC(=O)c1cc(-c2ccc(OC)cc2C(=O)O)ccc1F
InChIInChI=1S/C16H13FO5/c1-21-10-4-5-11(12(8-10)15(18)19)9-3-6-14(17)13(7-9)16(20)22-2/h3-8H,1-2H3,(H,18,19)
InChIKeyQOUBCEHTOXSHHK-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.99
Rot. Bonds4

About 2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid

2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid (PubChem CID 53228031) has the molecular formula C16H13FO5 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid
PubChem CID53228031
Molecular FormulaC16H13FO5
Molecular Weight304.27 g/mol
Exact Mass304.07
IUPAC Name2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid
SMILESCOC(=O)c1cc(-c2ccc(OC)cc2C(=O)O)ccc1F
InChIInChI=1S/C16H13FO5/c1-21-10-4-5-11(12(8-10)15(18)19)9-3-6-14(17)13(7-9)16(20)22-2/h3-8H,1-2H3,(H,18,19)
InChIKeyQOUBCEHTOXSHHK-UHFFFAOYSA-N
XLogP2.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-5-methoxybenzoic acid
CID 15461737
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
5-methoxy-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228264
methyl 5-(2,3-difluorophenyl)-2-fluorobenzoate
CID 134635149
5-chloro-2-(3-methoxyphenyl)benzoic acid
CID 39232676
2-(2-chloro-4,5-difluorophenyl)-5-methoxybenzoic acid
CID 107476776
5-(5-chloro-2-methoxyphenyl)-2-fluorobenzoic acid
CID 53211125
2-(3-acetamidophenyl)-5-methoxybenzoic acid
CID 53227035
2-(2,3-difluoro-4-methylphenyl)-5-methoxybenzoic acid
CID 107514003
2-(3-chloro-5-methylphenyl)-5-methoxybenzoic acid
CID 53226719
2-(4-fluoro-2-methylphenyl)-5-methoxybenzoic acid
CID 54912716
2-(furan-3-yl)-5-methoxybenzoic acid
CID 63948118

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid?
The IUPAC name of 2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid (CID 53228031) is 2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid?
The canonical SMILES for 2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid is COC(=O)c1cc(-c2ccc(OC)cc2C(=O)O)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid?
The InChIKey is QOUBCEHTOXSHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO5/c1-21-10-4-5-11(12(8-10)15(18)19)9-3-6-14(17)13(7-9)16(20)22-2/h3-8H,1-2H3,(H,18,19).
What are the key properties of 2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid?
2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid has a molecular weight of 304.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methoxycarbonylphenyl)-5-methoxybenzoic acid is sourced from PubChem (CID 53228031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).