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

C15H8Cl5NO3 — CID 134114216

IUPAC2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)NCc1ccccc1Cl
InChIInChI=1S/C15H8Cl5NO3/c16-7-4-2-1-3-6(7)5-21-14(22)8-9(15(23)24)11(18)13(20)12(19)10(8)17/h1-4H,5H2,(H,21,22)(H,23,24)
InChIKeyGDQORHBZTMMBHE-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.58
Rot. Bonds4

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

2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid (PubChem CID 134114216) has the molecular formula C15H8Cl5NO3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid
PubChem CID134114216
Molecular FormulaC15H8Cl5NO3
Molecular Weight427.50 g/mol
Exact Mass424.89
IUPAC Name2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)NCc1ccccc1Cl
InChIInChI=1S/C15H8Cl5NO3/c16-7-4-2-1-3-6(7)5-21-14(22)8-9(15(23)24)11(18)13(20)12(19)10(8)17/h1-4H,5H2,(H,21,22)(H,23,24)
InChIKeyGDQORHBZTMMBHE-UHFFFAOYSA-N
XLogP5.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.58
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

[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
CID 138991708
N-[(2-chlorophenyl)methyl]-2-(2,6-dichlorophenyl)acetamide
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N-benzyl-N'-[(2-chlorophenyl)methyl]propanediamide
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3-[(2-chlorophenyl)methyl]-1,1-diphenylurea
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N-[(2-chlorophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 619799
2-benzamido-N-[(2-chlorophenyl)methyl]benzamide
CID 9400943
2,5-dichloro-N-[(2-chlorophenyl)methyl]thiophene-3-carboxamide
CID 17422374
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
3-chloro-N-[(2-chlorophenyl)methyl]propanamide
CID 17126907
4-(azepane-1-carbonyl)-N-[(2-chlorophenyl)methyl]benzamide
CID 109047312
N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 42594376
1-N-[(2-chlorophenyl)methyl]-4-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043860

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid (CID 134114216) is 2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)NCc1ccccc1Cl.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid?
The InChIKey is GDQORHBZTMMBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl5NO3/c16-7-4-2-1-3-6(7)5-21-14(22)8-9(15(23)24)11(18)13(20)12(19)10(8)17/h1-4H,5H2,(H,21,22)(H,23,24).
What are the key properties of 2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid?
2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid has a molecular weight of 427.50 g/mol, XLogP of 5.58, 4 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-[(2-chlorophenyl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 134114216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).