2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid

C15H7F5O5 — CID 162703095

IUPAC2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid
SMILESCOc1c(C(=O)O)cccc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H7F5O5/c1-24-12-5(14(21)22)3-2-4-6(12)15(23)25-13-10(19)8(17)7(16)9(18)11(13)20/h2-4H,1H3,(H,21,22)
InChIKeyHPVIWZXXCAXJEQ-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.31
Rot. Bonds4

About 2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid

2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid (PubChem CID 162703095) has the molecular formula C15H7F5O5 and a molecular weight of 362.21 g/mol. Its IUPAC name is 2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid
PubChem CID162703095
Molecular FormulaC15H7F5O5
Molecular Weight362.21 g/mol
Exact Mass362.02
IUPAC Name2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid
SMILESCOc1c(C(=O)O)cccc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H7F5O5/c1-24-12-5(14(21)22)3-2-4-6(12)15(23)25-13-10(19)8(17)7(16)9(18)11(13)20/h2-4H,1H3,(H,21,22)
InChIKeyHPVIWZXXCAXJEQ-UHFFFAOYSA-N
XLogP3.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
CID 71348420
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
CID 87085306
CID 87085306
3-amino-2-methoxybenzoic acid
CID 19849158
(2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate
CID 23436756
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate
CID 141451535
phenyl 3-hydroxy-2-methoxybenzoate
CID 69024035
3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid
CID 53226109
bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate
CID 10553408

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid?
The IUPAC name of 2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid (CID 162703095) is 2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid.
What is the SMILES notation for 2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid?
The canonical SMILES for 2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid is COc1c(C(=O)O)cccc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid?
The InChIKey is HPVIWZXXCAXJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F5O5/c1-24-12-5(14(21)22)3-2-4-6(12)15(23)25-13-10(19)8(17)7(16)9(18)11(13)20/h2-4H,1H3,(H,21,22).
What are the key properties of 2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid?
2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid has a molecular weight of 362.21 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid is sourced from PubChem (CID 162703095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).