2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid

C25H23NO4 — CID 104547078

IUPAC2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23NO4/c1-26(15-14-17-8-2-3-9-18(17)24(27)28)25(29)30-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h2-13,23H,14-16H2,1H3,(H,27,28)
InChIKeyYNINFKZFRYHOOB-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.81
Rot. Bonds6

About 2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid

2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid (PubChem CID 104547078) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid
PubChem CID104547078
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23NO4/c1-26(15-14-17-8-2-3-9-18(17)24(27)28)25(29)30-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h2-13,23H,14-16H2,1H3,(H,27,28)
InChIKeyYNINFKZFRYHOOB-UHFFFAOYSA-N
XLogP4.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid (CID 104547078) is 2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid?
The InChIKey is YNINFKZFRYHOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-26(15-14-17-8-2-3-9-18(17)24(27)28)25(29)30-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h2-13,23H,14-16H2,1H3,(H,27,28).
What are the key properties of 2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid?
2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid has a molecular weight of 401.46 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104547078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).