2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid

C14H6Cl5NO3 — CID 5211269

IUPAC2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H6Cl5NO3/c15-5-2-1-3-6(4-5)20-13(21)7-8(14(22)23)10(17)12(19)11(18)9(7)16/h1-4H,(H,20,21)(H,22,23)
InChIKeyGYJDWWMQQUHLDN-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.90
Rot. Bonds3

About 2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid (PubChem CID 5211269) has the molecular formula C14H6Cl5NO3 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid
PubChem CID5211269
Molecular FormulaC14H6Cl5NO3
Molecular Weight413.47 g/mol
Exact Mass410.88
IUPAC Name2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H6Cl5NO3/c15-5-2-1-3-6(4-5)20-13(21)7-8(14(22)23)10(17)12(19)11(18)9(7)16/h1-4H,(H,20,21)(H,22,23)
InChIKeyGYJDWWMQQUHLDN-UHFFFAOYSA-N
XLogP5.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895837
2,3,4,5-tetrachloro-6-[[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785408
2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896046
5-[(3-chlorophenyl)carbamoyl]furan-3-carboxylic acid
CID 113432211
2,3,4,5-tetrachloro-6-[[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895929
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18895956
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
3-N-(3-chlorophenyl)benzene-1,3-dicarboxamide
CID 35554073
N-(3-chlorophenyl)-2-hydroxynaphthalene-1-carboxamide
CID 19022893
2-chloro-N-(3-chlorophenyl)-3-methoxybenzamide
CID 45051393
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid (CID 5211269) is 2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid?
The InChIKey is GYJDWWMQQUHLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl5NO3/c15-5-2-1-3-6(4-5)20-13(21)7-8(14(22)23)10(17)12(19)11(18)9(7)16/h1-4H,(H,20,21)(H,22,23).
What are the key properties of 2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid?
2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid has a molecular weight of 413.47 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 5211269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).