3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid

C17H14FNO6 — CID 70677243

IUPAC3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)CC(NC(=O)c1cccc(C(=O)O)c1O)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO6/c18-10-6-4-9(5-7-10)13(8-14(20)21)19-16(23)11-2-1-3-12(15(11)22)17(24)25/h1-7,13,22H,8H2,(H,19,23)(H,20,21)(H,24,25)
InChIKeyIWPPGWRGNXOHJD-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.18
Rot. Bonds6

About 3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid

3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid (PubChem CID 70677243) has the molecular formula C17H14FNO6 and a molecular weight of 347.30 g/mol. Its IUPAC name is 3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid
PubChem CID70677243
Molecular FormulaC17H14FNO6
Molecular Weight347.30 g/mol
Exact Mass347.08
IUPAC Name3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)CC(NC(=O)c1cccc(C(=O)O)c1O)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO6/c18-10-6-4-9(5-7-10)13(8-14(20)21)19-16(23)11-2-1-3-12(15(11)22)17(24)25/h1-7,13,22H,8H2,(H,19,23)(H,20,21)(H,24,25)
InChIKeyIWPPGWRGNXOHJD-UHFFFAOYSA-N
XLogP2.18
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid (CID 70677243) is 3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid is O=C(O)CC(NC(=O)c1cccc(C(=O)O)c1O)c1ccc(F)cc1.
What is the InChIKey of 3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid?
The InChIKey is IWPPGWRGNXOHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO6/c18-10-6-4-9(5-7-10)13(8-14(20)21)19-16(23)11-2-1-3-12(15(11)22)17(24)25/h1-7,13,22H,8H2,(H,19,23)(H,20,21)(H,24,25).
What are the key properties of 3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid?
3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid has a molecular weight of 347.30 g/mol, XLogP of 2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-carboxy-1-(4-fluorophenyl)ethyl]carbamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 70677243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).