2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid

C13H15Cl2NO4 — CID 18362196

IUPAC2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid
SMILESCCC(CC)ONC(=O)c1c(Cl)ccc(C(=O)O)c1Cl
InChIInChI=1S/C13H15Cl2NO4/c1-3-7(4-2)20-16-12(17)10-9(14)6-5-8(11(10)15)13(18)19/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRYIVQRDZJOHLKX-UHFFFAOYSA-N
MW320.17 g/mol
LogP3.54
Rot. Bonds6

About 2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid

2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid (PubChem CID 18362196) has the molecular formula C13H15Cl2NO4 and a molecular weight of 320.17 g/mol. Its IUPAC name is 2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid
PubChem CID18362196
Molecular FormulaC13H15Cl2NO4
Molecular Weight320.17 g/mol
Exact Mass319.04
IUPAC Name2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid
SMILESCCC(CC)ONC(=O)c1c(Cl)ccc(C(=O)O)c1Cl
InChIInChI=1S/C13H15Cl2NO4/c1-3-7(4-2)20-16-12(17)10-9(14)6-5-8(11(10)15)13(18)19/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRYIVQRDZJOHLKX-UHFFFAOYSA-N
XLogP3.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid?
The IUPAC name of 2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid (CID 18362196) is 2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid.
What is the SMILES notation for 2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid?
The canonical SMILES for 2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid is CCC(CC)ONC(=O)c1c(Cl)ccc(C(=O)O)c1Cl.
What is the InChIKey of 2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid?
The InChIKey is RYIVQRDZJOHLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4/c1-3-7(4-2)20-16-12(17)10-9(14)6-5-8(11(10)15)13(18)19/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid?
2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid has a molecular weight of 320.17 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-(pentan-3-yloxycarbamoyl)benzoic acid is sourced from PubChem (CID 18362196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).