2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid

C21H16ClF2NO4 — CID 155133518

IUPAC2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2ccc(Oc3ccc(C(F)F)cc3Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C21H16ClF2NO4/c1-28-15-7-8-18(16(11-15)21(26)27)25-13-3-5-14(6-4-13)29-19-9-2-12(20(23)24)10-17(19)22/h2-11,20,25H,1H3,(H,26,27)
InChIKeyHXDPKUOHMCLMAU-UHFFFAOYSA-N
MW419.81 g/mol
LogP6.52
Rot. Bonds7

About 2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid

2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid (PubChem CID 155133518) has the molecular formula C21H16ClF2NO4 and a molecular weight of 419.81 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid
PubChem CID155133518
Molecular FormulaC21H16ClF2NO4
Molecular Weight419.81 g/mol
Exact Mass419.07
IUPAC Name2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2ccc(Oc3ccc(C(F)F)cc3Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C21H16ClF2NO4/c1-28-15-7-8-18(16(11-15)21(26)27)25-13-3-5-14(6-4-13)29-19-9-2-12(20(23)24)10-17(19)22/h2-11,20,25H,1H3,(H,26,27)
InChIKeyHXDPKUOHMCLMAU-UHFFFAOYSA-N
XLogP6.52
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.81
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_G(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid?
The IUPAC name of 2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid (CID 155133518) is 2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid is COc1ccc(Nc2ccc(Oc3ccc(C(F)F)cc3Cl)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid?
The InChIKey is HXDPKUOHMCLMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO4/c1-28-15-7-8-18(16(11-15)21(26)27)25-13-3-5-14(6-4-13)29-19-9-2-12(20(23)24)10-17(19)22/h2-11,20,25H,1H3,(H,26,27).
What are the key properties of 2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid?
2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid has a molecular weight of 419.81 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(difluoromethyl)phenoxy]anilino]-5-methoxybenzoic acid is sourced from PubChem (CID 155133518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).