3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid

C15H9Cl3N2O4 — CID 10126531

IUPAC3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid
SMILESO=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H9Cl3N2O4/c16-8-2-3-9(10(17)6-8)13(21)20-15(24)19-12-4-1-7(14(22)23)5-11(12)18/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyKLLAMTNGEPIHSI-UHFFFAOYSA-N
MW387.61 g/mol
LogP4.31
Rot. Bonds3

About 3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid

3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid (PubChem CID 10126531) has the molecular formula C15H9Cl3N2O4 and a molecular weight of 387.61 g/mol. Its IUPAC name is 3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid
PubChem CID10126531
Molecular FormulaC15H9Cl3N2O4
Molecular Weight387.61 g/mol
Exact Mass385.96
IUPAC Name3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid
SMILESO=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H9Cl3N2O4/c16-8-2-3-9(10(17)6-8)13(21)20-15(24)19-12-4-1-7(14(22)23)5-11(12)18/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyKLLAMTNGEPIHSI-UHFFFAOYSA-N
XLogP4.31
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.61
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid (CID 10126531) is 3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid is O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid?
The InChIKey is KLLAMTNGEPIHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2O4/c16-8-2-3-9(10(17)6-8)13(21)20-15(24)19-12-4-1-7(14(22)23)5-11(12)18/h1-6H,(H,22,23)(H2,19,20,21,24).
What are the key properties of 3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid?
3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid has a molecular weight of 387.61 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 10126531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).