5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid

C29H28FNO4 — CID 142781109

IUPAC5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid
SMILESCCCCCC(NCc1ccc(O)c(C(=O)O)c1)C(=O)c1ccc(C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C29H28FNO4/c1-2-3-4-5-26(31-19-22-12-17-27(32)25(18-22)29(34)35)28(33)23-13-8-20(9-14-23)6-7-21-10-15-24(30)16-11-21/h8-18,26,31-32H,2-5,19H2,1H3,(H,34,35)
InChIKeyMESITVUREPISRP-UHFFFAOYSA-N
MW473.54 g/mol
LogP5.55
Rot. Bonds10

About 5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid

5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid (PubChem CID 142781109) has the molecular formula C29H28FNO4 and a molecular weight of 473.54 g/mol. Its IUPAC name is 5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid
PubChem CID142781109
Molecular FormulaC29H28FNO4
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC Name5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid
SMILESCCCCCC(NCc1ccc(O)c(C(=O)O)c1)C(=O)c1ccc(C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C29H28FNO4/c1-2-3-4-5-26(31-19-22-12-17-27(32)25(18-22)29(34)35)28(33)23-13-8-20(9-14-23)6-7-21-10-15-24(30)16-11-21/h8-18,26,31-32H,2-5,19H2,1H3,(H,34,35)
InChIKeyMESITVUREPISRP-UHFFFAOYSA-N
XLogP5.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid (CID 142781109) is 5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid is CCCCCC(NCc1ccc(O)c(C(=O)O)c1)C(=O)c1ccc(C#Cc2ccc(F)cc2)cc1.
What is the InChIKey of 5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid?
The InChIKey is MESITVUREPISRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO4/c1-2-3-4-5-26(31-19-22-12-17-27(32)25(18-22)29(34)35)28(33)23-13-8-20(9-14-23)6-7-21-10-15-24(30)16-11-21/h8-18,26,31-32H,2-5,19H2,1H3,(H,34,35).
What are the key properties of 5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid?
5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid has a molecular weight of 473.54 g/mol, XLogP of 5.55, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1-oxoheptan-2-yl]amino]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 142781109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).