3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid

C26H24FNO6 — CID 171886901

IUPAC3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid
SMILESO=C(NCCC(O)C(O)c1cccc(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24FNO6/c27-23-19(10-5-11-20(23)25(31)32)24(30)22(29)12-13-28-26(33)34-14-21-17-8-3-1-6-15(17)16-7-2-4-9-18(16)21/h1-11,21-22,24,29-30H,12-14H2,(H,28,33)(H,31,32)
InChIKeyRPINAVBKMBVEFT-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.85
Rot. Bonds8

About 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid

3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid (PubChem CID 171886901) has the molecular formula C26H24FNO6 and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid
PubChem CID171886901
Molecular FormulaC26H24FNO6
Molecular Weight465.48 g/mol
Exact Mass465.16
IUPAC Name3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid
SMILESO=C(NCCC(O)C(O)c1cccc(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24FNO6/c27-23-19(10-5-11-20(23)25(31)32)24(30)22(29)12-13-28-26(33)34-14-21-17-8-3-1-6-15(17)16-7-2-4-9-18(16)21/h1-11,21-22,24,29-30H,12-14H2,(H,28,33)(H,31,32)
InChIKeyRPINAVBKMBVEFT-UHFFFAOYSA-N
XLogP3.85
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid
CID 171887298
3-chloro-2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoic acid
CID 171886895
9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886453
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid
CID 171887483
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834499
9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886389
9H-fluoren-9-ylmethyl N-[4-(2-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886250
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833785
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2-hydroxy-3-methoxyphenyl)butyl]carbamate
CID 171886502
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886199

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid (CID 171886901) is 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid is O=C(NCCC(O)C(O)c1cccc(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid?
The InChIKey is RPINAVBKMBVEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO6/c27-23-19(10-5-11-20(23)25(31)32)24(30)22(29)12-13-28-26(33)34-14-21-17-8-3-1-6-15(17)16-7-2-4-9-18(16)21/h1-11,21-22,24,29-30H,12-14H2,(H,28,33)(H,31,32).
What are the key properties of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid?
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid has a molecular weight of 465.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid is sourced from PubChem (CID 171886901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).