4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid

C25H22FNO4 — CID 154780161

IUPAC4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(F)cc1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO4/c26-17-13-12-16(6-5-11-24(28)29)23(14-17)27-25(30)31-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-4,7-10,12-14,22H,5-6,11,15H2,(H,27,30)(H,28,29)
InChIKeyNXVZFZBVYAXCDB-UHFFFAOYSA-N
MW419.45 g/mol
LogP5.59
Rot. Bonds7

About 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid

4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid (PubChem CID 154780161) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid
PubChem CID154780161
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(F)cc1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO4/c26-17-13-12-16(6-5-11-24(28)29)23(14-17)27-25(30)31-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-4,7-10,12-14,22H,5-6,11,15H2,(H,27,30)(H,28,29)
InChIKeyNXVZFZBVYAXCDB-UHFFFAOYSA-N
XLogP5.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluoro-2-hydroxyphenyl]propanoic acid
CID 154810103
3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid
CID 154810049
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-fluorobenzoic acid
CID 46737340
tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate
CID 162785745
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
9H-fluoren-9-ylmethyl N-(5-amino-2-hydroxyphenyl)carbamate
CID 130987687
tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluoro-3-pyridinyl]butanoate
CID 162785697
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
tert-butyl 3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylphenyl]propanoate
CID 162785757
trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195690
9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate
CID 67477354
3-(2,4-difluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 171703048

Frequently Asked Questions

What is the IUPAC name of 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid?
The IUPAC name of 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid (CID 154780161) is 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid.
What is the SMILES notation for 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid?
The canonical SMILES for 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid is O=C(O)CCCc1ccc(F)cc1NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid?
The InChIKey is NXVZFZBVYAXCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4/c26-17-13-12-16(6-5-11-24(28)29)23(14-17)27-25(30)31-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-4,7-10,12-14,22H,5-6,11,15H2,(H,27,30)(H,28,29).
What are the key properties of 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid?
4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid has a molecular weight of 419.45 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-fluorophenyl]butanoic acid is sourced from PubChem (CID 154780161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).