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

C30H10Cl11F3N2O8 — CID 20820467

IUPAC4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1c(Cl)c(Oc2c(Cl)c(Cl)c(Oc3c(Cl)c(Cl)c(C(=O)O)c(C(=O)Nc4c(F)c(C)c(F)c(Cl)c4F)c3Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C30H10Cl11F3N2O8/c1-3-19(42)18(41)21(44)22(20(3)43)46-28(48)5-7(30(51)52)9(32)13(36)24(11(5)34)54-26-16(39)14(37)25(15(38)17(26)40)53-23-10(33)4(27(47)45-2)6(29(49)50)8(31)12(23)35/h1-2H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52)
InChIKeyWFCNJIGMKSJGQB-UHFFFAOYSA-N
MW973.39 g/mol
LogP13.19
Rot. Bonds9

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

4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid (PubChem CID 20820467) has the molecular formula C30H10Cl11F3N2O8 and a molecular weight of 973.39 g/mol. Its IUPAC name is 4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid
PubChem CID20820467
Molecular FormulaC30H10Cl11F3N2O8
Molecular Weight973.39 g/mol
Exact Mass967.70
IUPAC Name4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1c(Cl)c(Oc2c(Cl)c(Cl)c(Oc3c(Cl)c(Cl)c(C(=O)O)c(C(=O)Nc4c(F)c(C)c(F)c(Cl)c4F)c3Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C30H10Cl11F3N2O8/c1-3-19(42)18(41)21(44)22(20(3)43)46-28(48)5-7(30(51)52)9(32)13(36)24(11(5)34)54-26-16(39)14(37)25(15(38)17(26)40)53-23-10(33)4(27(47)45-2)6(29(49)50)8(31)12(23)35/h1-2H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52)
InChIKeyWFCNJIGMKSJGQB-UHFFFAOYSA-N
XLogP13.19
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.39
LogP ≤ 513.19
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-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid?
The IUPAC name of 4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid (CID 20820467) is 4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid is CNC(=O)c1c(Cl)c(Oc2c(Cl)c(Cl)c(Oc3c(Cl)c(Cl)c(C(=O)O)c(C(=O)Nc4c(F)c(C)c(F)c(Cl)c4F)c3Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid?
The InChIKey is WFCNJIGMKSJGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H10Cl11F3N2O8/c1-3-19(42)18(41)21(44)22(20(3)43)46-28(48)5-7(30(51)52)9(32)13(36)24(11(5)34)54-26-16(39)14(37)25(15(38)17(26)40)53-23-10(33)4(27(47)45-2)6(29(49)50)8(31)12(23)35/h1-2H3,(H,45,47)(H,46,48)(H,49,50)(H,51,52).
What are the key properties of 4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid?
4-[4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid has a molecular weight of 973.39 g/mol, XLogP of 13.19, 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-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5,6-tetrachlorophenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 20820467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).