4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid

C16H13Cl2NO3 — CID 1121646

IUPAC4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)NCCc1ccccc1
InChIInChI=1S/C16H13Cl2NO3/c17-13-8-11(12(16(21)22)9-14(13)18)15(20)19-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20)(H,21,22)
InChIKeyWXNGWXHANLKUKC-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.66
Rot. Bonds5

About 4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid

4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid (PubChem CID 1121646) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is 4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid
PubChem CID1121646
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Name4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)cc1C(=O)NCCc1ccccc1
InChIInChI=1S/C16H13Cl2NO3/c17-13-8-11(12(16(21)22)9-14(13)18)15(20)19-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20)(H,21,22)
InChIKeyWXNGWXHANLKUKC-UHFFFAOYSA-N
XLogP3.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid?
The IUPAC name of 4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid (CID 1121646) is 4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid?
The canonical SMILES for 4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid is O=C(O)c1cc(Cl)c(Cl)cc1C(=O)NCCc1ccccc1.
What is the InChIKey of 4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid?
The InChIKey is WXNGWXHANLKUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c17-13-8-11(12(16(21)22)9-14(13)18)15(20)19-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20)(H,21,22).
What are the key properties of 4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid?
4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid has a molecular weight of 338.19 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(2-phenylethylcarbamoyl)benzoic acid is sourced from PubChem (CID 1121646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).