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

C36H10Cl7F11N2O8 — CID 20820462

IUPAC4-[4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1c(Cl)c(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4c(Cl)c(Cl)c(C(=O)O)c(C(=O)Nc5c(F)c(C)c(F)c(Cl)c5F)c4Cl)c(F)c3F)c(F)c2F)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C36H10Cl7F11N2O8/c1-3-17(44)16(43)23(50)28(18(3)45)56-34(58)5-7(36(61)62)11(38)15(42)30(13(5)40)64-32-26(53)21(48)9(22(49)27(32)54)8-19(46)24(51)31(25(52)20(8)47)63-29-12(39)4(33(57)55-2)6(35(59)60)10(37)14(29)41/h1-2H3,(H,55,57)(H,56,58)(H,59,60)(H,61,62)
InChIKeyKNFZUDSBVCARAD-UHFFFAOYSA-N
MW1055.63 g/mol
LogP13.36
Rot. Bonds10

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

4-[4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid (PubChem CID 20820462) has the molecular formula C36H10Cl7F11N2O8 and a molecular weight of 1055.63 g/mol. Its IUPAC name is 4-[4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid
PubChem CID20820462
Molecular FormulaC36H10Cl7F11N2O8
Molecular Weight1055.63 g/mol
Exact Mass1051.81
IUPAC Name4-[4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1c(Cl)c(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4c(Cl)c(Cl)c(C(=O)O)c(C(=O)Nc5c(F)c(C)c(F)c(Cl)c5F)c4Cl)c(F)c3F)c(F)c2F)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C36H10Cl7F11N2O8/c1-3-17(44)16(43)23(50)28(18(3)45)56-34(58)5-7(36(61)62)11(38)15(42)30(13(5)40)64-32-26(53)21(48)9(22(49)27(32)54)8-19(46)24(51)31(25(52)20(8)47)63-29-12(39)4(33(57)55-2)6(35(59)60)10(37)14(29)41/h1-2H3,(H,55,57)(H,56,58)(H,59,60)(H,61,62)
InChIKeyKNFZUDSBVCARAD-UHFFFAOYSA-N
XLogP13.36
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.63
LogP ≤ 513.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid?
The IUPAC name of 4-[4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid (CID 20820462) is 4-[4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-[4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 4-[4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid is CNC(=O)c1c(Cl)c(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4c(Cl)c(Cl)c(C(=O)O)c(C(=O)Nc5c(F)c(C)c(F)c(Cl)c5F)c4Cl)c(F)c3F)c(F)c2F)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 4-[4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid?
The InChIKey is KNFZUDSBVCARAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H10Cl7F11N2O8/c1-3-17(44)16(43)23(50)28(18(3)45)56-34(58)5-7(36(61)62)11(38)15(42)30(13(5)40)64-32-26(53)21(48)9(22(49)27(32)54)8-19(46)24(51)31(25(52)20(8)47)63-29-12(39)4(33(57)55-2)6(35(59)60)10(37)14(29)41/h1-2H3,(H,55,57)(H,56,58)(H,59,60)(H,61,62).
What are the key properties of 4-[4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid?
4-[4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid has a molecular weight of 1055.63 g/mol, XLogP of 13.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 20820462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).