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

C16H13FO5 — CID 53228002

IUPAC4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid
SMILESCOC(=O)c1cc(F)cc(-c2ccc(C(=O)O)c(OC)c2)c1
InChIInChI=1S/C16H13FO5/c1-21-14-8-9(3-4-13(14)15(18)19)10-5-11(16(20)22-2)7-12(17)6-10/h3-8H,1-2H3,(H,18,19)
InChIKeyOQQFYNFHJKQIDQ-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.99
Rot. Bonds4

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

4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid (PubChem CID 53228002) has the molecular formula C16H13FO5 and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid
PubChem CID53228002
Molecular FormulaC16H13FO5
Molecular Weight304.27 g/mol
Exact Mass304.07
IUPAC Name4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid
SMILESCOC(=O)c1cc(F)cc(-c2ccc(C(=O)O)c(OC)c2)c1
InChIInChI=1S/C16H13FO5/c1-21-14-8-9(3-4-13(14)15(18)19)10-5-11(16(20)22-2)7-12(17)6-10/h3-8H,1-2H3,(H,18,19)
InChIKeyOQQFYNFHJKQIDQ-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

4-(3,5-difluorophenyl)-2-methoxybenzoic acid
CID 53225906
3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid
CID 53228476
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
4-(3-carboxy-5-hydroxyphenyl)-2-methoxybenzoic acid
CID 170646989
4-(4-chloro-3-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228513
methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate
CID 106681057
methyl 3,5-difluorobenzoate
CID 2775360
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
4-(5-fluoro-2-hydroxyphenyl)-2-methoxybenzoic acid
CID 53225720
methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate
CID 142582222
4-(4-formylphenyl)-2-methoxybenzoic acid
CID 53225183
methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 75488260

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid?
The IUPAC name of 4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid (CID 53228002) is 4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid.
What is the SMILES notation for 4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid?
The canonical SMILES for 4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid is COC(=O)c1cc(F)cc(-c2ccc(C(=O)O)c(OC)c2)c1.
What is the InChIKey of 4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid?
The InChIKey is OQQFYNFHJKQIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO5/c1-21-14-8-9(3-4-13(14)15(18)19)10-5-11(16(20)22-2)7-12(17)6-10/h3-8H,1-2H3,(H,18,19).
What are the key properties of 4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid?
4-(3-fluoro-5-methoxycarbonylphenyl)-2-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 4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid is sourced from PubChem (CID 53228002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).