2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid

C26H22FNO4 — CID 170492507

IUPAC2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid
SMILESO=C(NCCC=Cc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22FNO4/c27-18-13-12-17(23(15-18)25(29)30)7-5-6-14-28-26(31)32-16-24-21-10-3-1-8-19(21)20-9-2-4-11-22(20)24/h1-5,7-13,15,24H,6,14,16H2,(H,28,31)(H,29,30)
InChIKeyVIRFZLNZYVVPJM-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.47
Rot. Bonds7

About 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid

2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid (PubChem CID 170492507) has the molecular formula C26H22FNO4 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid
PubChem CID170492507
Molecular FormulaC26H22FNO4
Molecular Weight431.46 g/mol
Exact Mass431.15
IUPAC Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid
SMILESO=C(NCCC=Cc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22FNO4/c27-18-13-12-17(23(15-18)25(29)30)7-5-6-14-28-26(31)32-16-24-21-10-3-1-8-19(21)20-9-2-4-11-22(20)24/h1-5,7-13,15,24H,6,14,16H2,(H,28,31)(H,29,30)
InChIKeyVIRFZLNZYVVPJM-UHFFFAOYSA-N
XLogP5.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid
CID 169469811
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
CID 170492113
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
9H-fluoren-9-ylmethyl N-[4-(2-carbamoyl-5-fluorophenyl)but-3-enyl]carbamate
CID 170492707
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491827
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492890
9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate
CID 170492640
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492492
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794
3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493360
9H-fluoren-9-ylmethyl N-[4-(2-phenylphenyl)but-3-enyl]carbamate
CID 170493027

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid (CID 170492507) is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid is O=C(NCCC=Cc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid?
The InChIKey is VIRFZLNZYVVPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO4/c27-18-13-12-17(23(15-18)25(29)30)7-5-6-14-28-26(31)32-16-24-21-10-3-1-8-19(21)20-9-2-4-11-22(20)24/h1-5,7-13,15,24H,6,14,16H2,(H,28,31)(H,29,30).
What are the key properties of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid?
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid has a molecular weight of 431.46 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid is sourced from PubChem (CID 170492507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).