2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid

C22H11Br4ClF3NO4 — CID 88887329

IUPAC2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc(OCc2cccc(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C22H11Br4ClF3NO4/c23-16-14(15(21(33)34)17(24)19(26)18(16)25)20(32)31-11-4-5-13(12(27)7-11)35-8-9-2-1-3-10(6-9)22(28,29)30/h1-7H,8H2,(H,31,32)(H,33,34)
InChIKeyQMWCZAGXLSVALZ-UHFFFAOYSA-N
MW765.40 g/mol
LogP8.94
Rot. Bonds6

About 2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid

2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid (PubChem CID 88887329) has the molecular formula C22H11Br4ClF3NO4 and a molecular weight of 765.40 g/mol. Its IUPAC name is 2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid
PubChem CID88887329
Molecular FormulaC22H11Br4ClF3NO4
Molecular Weight765.40 g/mol
Exact Mass760.71
IUPAC Name2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc(OCc2cccc(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C22H11Br4ClF3NO4/c23-16-14(15(21(33)34)17(24)19(26)18(16)25)20(32)31-11-4-5-13(12(27)7-11)35-8-9-2-1-3-10(6-9)22(28,29)30/h1-7H,8H2,(H,31,32)(H,33,34)
InChIKeyQMWCZAGXLSVALZ-UHFFFAOYSA-N
XLogP8.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.40
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
CID 51036938
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-phenylbenzamide
CID 155154021
2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 25235984
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316
N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 7934876
5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid
CID 13454965
[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine
CID 61389023
5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
CID 24995613
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
CID 155154013
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide
CID 155154016
2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid
CID 51038446
4-ethoxy-3-phenylmethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 5002030

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid (CID 88887329) is 2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid is O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc(OCc2cccc(C(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of 2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid?
The InChIKey is QMWCZAGXLSVALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Br4ClF3NO4/c23-16-14(15(21(33)34)17(24)19(26)18(16)25)20(32)31-11-4-5-13(12(27)7-11)35-8-9-2-1-3-10(6-9)22(28,29)30/h1-7H,8H2,(H,31,32)(H,33,34).
What are the key properties of 2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid?
2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid has a molecular weight of 765.40 g/mol, XLogP of 8.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrabromo-6-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 88887329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).