4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid

C30H10ClF13N2O8 — CID 20820471

IUPAC4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1c(F)c(Oc2c(F)c(F)c(Oc3c(F)c(F)c(C(=O)O)c(C(=O)Nc4c(F)c(C)c(F)c(Cl)c4F)c3F)c(F)c2F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C30H10ClF13N2O8/c1-3-9(32)8(31)15(38)22(10(3)33)46-28(48)5-7(30(51)52)12(35)17(40)24(14(5)37)54-26-20(43)18(41)25(19(42)21(26)44)53-23-13(36)4(27(47)45-2)6(29(49)50)11(34)16(23)39/h1-2H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52)
InChIKeyFREUZLZOVSCTPR-UHFFFAOYSA-N
MW808.84 g/mol
LogP8.05
Rot. Bonds9

About 4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid

4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid (PubChem CID 20820471) has the molecular formula C30H10ClF13N2O8 and a molecular weight of 808.84 g/mol. Its IUPAC name is 4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid
PubChem CID20820471
Molecular FormulaC30H10ClF13N2O8
Molecular Weight808.84 g/mol
Exact Mass807.99
IUPAC Name4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1c(F)c(Oc2c(F)c(F)c(Oc3c(F)c(F)c(C(=O)O)c(C(=O)Nc4c(F)c(C)c(F)c(Cl)c4F)c3F)c(F)c2F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C30H10ClF13N2O8/c1-3-9(32)8(31)15(38)22(10(3)33)46-28(48)5-7(30(51)52)12(35)17(40)24(14(5)37)54-26-20(43)18(41)25(19(42)21(26)44)53-23-13(36)4(27(47)45-2)6(29(49)50)11(34)16(23)39/h1-2H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52)
InChIKeyFREUZLZOVSCTPR-UHFFFAOYSA-N
XLogP8.05
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.84
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid?
The IUPAC name of 4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid (CID 20820471) is 4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid is CNC(=O)c1c(F)c(Oc2c(F)c(F)c(Oc3c(F)c(F)c(C(=O)O)c(C(=O)Nc4c(F)c(C)c(F)c(Cl)c4F)c3F)c(F)c2F)c(F)c(F)c1C(=O)O.
What is the InChIKey of 4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid?
The InChIKey is FREUZLZOVSCTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H10ClF13N2O8/c1-3-9(32)8(31)15(38)22(10(3)33)46-28(48)5-7(30(51)52)12(35)17(40)24(14(5)37)54-26-20(43)18(41)25(19(42)21(26)44)53-23-13(36)4(27(47)45-2)6(29(49)50)11(34)16(23)39/h1-2H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52).
What are the key properties of 4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid?
4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid has a molecular weight of 808.84 g/mol, XLogP of 8.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 20820471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).