2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid

C21H16Cl2N2O3 — CID 2726784

IUPAC2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N(Cc1cccnc1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N2O3/c22-16-8-7-15(19(23)10-16)13-25(12-14-4-3-9-24-11-14)20(26)17-5-1-2-6-18(17)21(27)28/h1-11H,12-13H2,(H,27,28)
InChIKeyPNAGYTNKBPIPIV-UHFFFAOYSA-N
MW415.28 g/mol
LogP4.93
Rot. Bonds6

About 2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid

2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid (PubChem CID 2726784) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid
PubChem CID2726784
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Name2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N(Cc1cccnc1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N2O3/c22-16-8-7-15(19(23)10-16)13-25(12-14-4-3-9-24-11-14)20(26)17-5-1-2-6-18(17)21(27)28/h1-11H,12-13H2,(H,27,28)
InChIKeyPNAGYTNKBPIPIV-UHFFFAOYSA-N
XLogP4.93
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid (CID 2726784) is 2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)N(Cc1cccnc1)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid?
The InChIKey is PNAGYTNKBPIPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c22-16-8-7-15(19(23)10-16)13-25(12-14-4-3-9-24-11-14)20(26)17-5-1-2-6-18(17)21(27)28/h1-11H,12-13H2,(H,27,28).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid?
2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid has a molecular weight of 415.28 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-(pyridin-3-ylmethyl)carbamoyl]benzoic acid is sourced from PubChem (CID 2726784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).