3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid

C14H9ClF2O3 — CID 171382807

IUPAC3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)F)cc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H9ClF2O3/c15-11-3-1-8(2-4-11)9-5-10(13(18)19)7-12(6-9)20-14(16)17/h1-7,14H,(H,18,19)
InChIKeyMSXUBCQLSRDMDZ-UHFFFAOYSA-N
MW298.67 g/mol
LogP4.31
Rot. Bonds4

About 3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid

3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid (PubChem CID 171382807) has the molecular formula C14H9ClF2O3 and a molecular weight of 298.67 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid
PubChem CID171382807
Molecular FormulaC14H9ClF2O3
Molecular Weight298.67 g/mol
Exact Mass298.02
IUPAC Name3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)F)cc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H9ClF2O3/c15-11-3-1-8(2-4-11)9-5-10(13(18)19)7-12(6-9)20-14(16)17/h1-7,14H,(H,18,19)
InChIKeyMSXUBCQLSRDMDZ-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.67
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid
CID 171382835
3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid
CID 171382796
3-[4-(difluoromethoxy)phenyl]benzoic acid
CID 71025160
3-(4-chlorophenyl)-5-iodobenzoic acid
CID 126572744
3-amino-5-(difluoromethoxy)benzoic acid
CID 167715901
3-(difluoromethoxy)-5-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 171382794
5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
CID 53228361
3-(4-chlorophenyl)benzoic acid
CID 2757419
3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid
CID 171382868
3-chloro-5-(4-propoxyphenyl)benzoic acid
CID 107957184
3-(2,6-difluorophenyl)-5-methoxybenzoic acid
CID 53225965
3-chloro-5-(4-fluoro-3-methoxycarbonylphenyl)benzoic acid
CID 53228036

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid?
The IUPAC name of 3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid (CID 171382807) is 3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid is O=C(O)c1cc(OC(F)F)cc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid?
The InChIKey is MSXUBCQLSRDMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2O3/c15-11-3-1-8(2-4-11)9-5-10(13(18)19)7-12(6-9)20-14(16)17/h1-7,14H,(H,18,19).
What are the key properties of 3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid?
3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid has a molecular weight of 298.67 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 171382807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).