3-[4-(2-acetamidoethyl)phenyl]benzoic acid

C17H17NO3 — CID 131955102

IUPAC3-[4-(2-acetamidoethyl)phenyl]benzoic acid
SMILESCC(=O)NCCc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H17NO3/c1-12(19)18-10-9-13-5-7-14(8-6-13)15-3-2-4-16(11-15)17(20)21/h2-8,11H,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyOGVOCGQIMXHGHF-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.73
Rot. Bonds5

About 3-[4-(2-acetamidoethyl)phenyl]benzoic acid

3-[4-(2-acetamidoethyl)phenyl]benzoic acid (PubChem CID 131955102) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[4-(2-acetamidoethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(2-acetamidoethyl)phenyl]benzoic acid
PubChem CID131955102
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-[4-(2-acetamidoethyl)phenyl]benzoic acid
SMILESCC(=O)NCCc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H17NO3/c1-12(19)18-10-9-13-5-7-14(8-6-13)15-3-2-4-16(11-15)17(20)21/h2-8,11H,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyOGVOCGQIMXHGHF-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamidoethyl)phenyl]benzoic acid?
The IUPAC name of 3-[4-(2-acetamidoethyl)phenyl]benzoic acid (CID 131955102) is 3-[4-(2-acetamidoethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[4-(2-acetamidoethyl)phenyl]benzoic acid?
The canonical SMILES for 3-[4-(2-acetamidoethyl)phenyl]benzoic acid is CC(=O)NCCc1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-(2-acetamidoethyl)phenyl]benzoic acid?
The InChIKey is OGVOCGQIMXHGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12(19)18-10-9-13-5-7-14(8-6-13)15-3-2-4-16(11-15)17(20)21/h2-8,11H,9-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[4-(2-acetamidoethyl)phenyl]benzoic acid?
3-[4-(2-acetamidoethyl)phenyl]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetamidoethyl)phenyl]benzoic acid is sourced from PubChem (CID 131955102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).