4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid

C16H13ClFNO3 — CID 45347471

IUPAC4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C16H13ClFNO3/c17-12-2-1-3-13(18)14(12)15(20)19-9-8-10-4-6-11(7-5-10)16(21)22/h1-7H,8-9H2,(H,19,20)(H,21,22)
InChIKeyKMBHMUTZYJRAJF-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.15
Rot. Bonds5

About 4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid

4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid (PubChem CID 45347471) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is 4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid
PubChem CID45347471
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C16H13ClFNO3/c17-12-2-1-3-13(18)14(12)15(20)19-9-8-10-4-6-11(7-5-10)16(21)22/h1-7H,8-9H2,(H,19,20)(H,21,22)
InChIKeyKMBHMUTZYJRAJF-UHFFFAOYSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid (CID 45347471) is 4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)c2c(F)cccc2Cl)cc1.
What is the InChIKey of 4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid?
The InChIKey is KMBHMUTZYJRAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c17-12-2-1-3-13(18)14(12)15(20)19-9-8-10-4-6-11(7-5-10)16(21)22/h1-7H,8-9H2,(H,19,20)(H,21,22).
What are the key properties of 4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid?
4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid has a molecular weight of 321.74 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 45347471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).