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

C30H10Cl5F9N2O8 — CID 20820470

IUPAC4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1c(F)c(Oc2c(Cl)c(Cl)c(Oc3c(F)c(F)c(C(=O)O)c(C(=O)Nc4c(F)c(C)c(F)c(Cl)c4F)c3F)c(Cl)c2Cl)c(F)c(F)c1C(=O)O
InChIInChI=1S/C30H10Cl5F9N2O8/c1-3-13(36)12(35)19(42)22(14(3)37)46-28(48)5-7(30(51)52)16(39)21(44)26(18(5)41)54-24-10(33)8(31)23(9(32)11(24)34)53-25-17(40)4(27(47)45-2)6(29(49)50)15(38)20(25)43/h1-2H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52)
InChIKeyVWQQWHJDOWKCNM-UHFFFAOYSA-N
MW874.66 g/mol
LogP10.11
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-tetrachlorophenoxy]-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-tetrachlorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid (PubChem CID 20820470) has the molecular formula C30H10Cl5F9N2O8 and a molecular weight of 874.66 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-tetrachlorophenoxy]-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-tetrachlorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid
PubChem CID20820470
Molecular FormulaC30H10Cl5F9N2O8
Molecular Weight874.66 g/mol
Exact Mass871.87
IUPAC Name4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1c(F)c(Oc2c(Cl)c(Cl)c(Oc3c(F)c(F)c(C(=O)O)c(C(=O)Nc4c(F)c(C)c(F)c(Cl)c4F)c3F)c(Cl)c2Cl)c(F)c(F)c1C(=O)O
InChIInChI=1S/C30H10Cl5F9N2O8/c1-3-13(36)12(35)19(42)22(14(3)37)46-28(48)5-7(30(51)52)16(39)21(44)26(18(5)41)54-24-10(33)8(31)23(9(32)11(24)34)53-25-17(40)4(27(47)45-2)6(29(49)50)15(38)20(25)43/h1-2H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52)
InChIKeyVWQQWHJDOWKCNM-UHFFFAOYSA-N
XLogP10.11
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.66
LogP ≤ 510.11
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-tetrachlorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid with MolForge

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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-tetrachlorophenoxy]-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-tetrachlorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid (CID 20820470) is 4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrachlorophenoxy]-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-tetrachlorophenoxy]-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-tetrachlorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid is CNC(=O)c1c(F)c(Oc2c(Cl)c(Cl)c(Oc3c(F)c(F)c(C(=O)O)c(C(=O)Nc4c(F)c(C)c(F)c(Cl)c4F)c3F)c(Cl)c2Cl)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-tetrachlorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid?
The InChIKey is VWQQWHJDOWKCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H10Cl5F9N2O8/c1-3-13(36)12(35)19(42)22(14(3)37)46-28(48)5-7(30(51)52)16(39)21(44)26(18(5)41)54-24-10(33)8(31)23(9(32)11(24)34)53-25-17(40)4(27(47)45-2)6(29(49)50)15(38)20(25)43/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-tetrachlorophenoxy]-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-tetrachlorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid has a molecular weight of 874.66 g/mol, XLogP of 10.11, 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-tetrachlorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 20820470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).