2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid

C25H20FNO4 — CID 169469811

IUPAC2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid
SMILESO=C(NCC=Cc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20FNO4/c26-17-12-11-16(22(14-17)24(28)29)6-5-13-27-25(30)31-15-23-20-9-3-1-7-18(20)19-8-2-4-10-21(19)23/h1-12,14,23H,13,15H2,(H,27,30)(H,28,29)
InChIKeyTUCLEWMAUWDXIU-UHFFFAOYSA-N
MW417.44 g/mol
LogP5.08
Rot. Bonds6

About 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid

2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid (PubChem CID 169469811) has the molecular formula C25H20FNO4 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid
PubChem CID169469811
Molecular FormulaC25H20FNO4
Molecular Weight417.44 g/mol
Exact Mass417.14
IUPAC Name2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid
SMILESO=C(NCC=Cc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20FNO4/c26-17-12-11-16(22(14-17)24(28)29)6-5-13-27-25(30)31-15-23-20-9-3-1-7-18(20)19-8-2-4-10-21(19)23/h1-12,14,23H,13,15H2,(H,27,30)(H,28,29)
InChIKeyTUCLEWMAUWDXIU-UHFFFAOYSA-N
XLogP5.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid
CID 170492507
9H-fluoren-9-ylmethyl N-[3-(2-cyano-4-fluorophenyl)prop-2-enyl]carbamate
CID 169469568
2-chloro-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-4-carboxylic acid
CID 169469960
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid
CID 169470064
9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)prop-2-enyl]carbamate
CID 169469496
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3-hydroxybenzoic acid
CID 169469890
9H-fluoren-9-ylmethyl N-[3-(4-amino-2,5-difluorophenyl)prop-2-enyl]carbamate
CID 169469609
9H-fluoren-9-ylmethyl N-[3-(3-amino-5-fluoro-2-methylphenyl)prop-2-enyl]carbamate
CID 169469567
9H-fluoren-9-ylmethyl N-[3-(2-cyano-4,5-difluorophenyl)prop-2-enyl]carbamate
CID 169469951
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3,5-difluorobenzoic acid
CID 169470107
9H-fluoren-9-ylmethyl N-[3-(2-aminophenyl)prop-2-enyl]carbamate
CID 169469017
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-3-hydroxyphenyl)prop-2-enyl]carbamate
CID 169469141

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid (CID 169469811) is 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid is O=C(NCC=Cc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid?
The InChIKey is TUCLEWMAUWDXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO4/c26-17-12-11-16(22(14-17)24(28)29)6-5-13-27-25(30)31-15-23-20-9-3-1-7-18(20)19-8-2-4-10-21(19)23/h1-12,14,23H,13,15H2,(H,27,30)(H,28,29).
What are the key properties of 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid?
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid has a molecular weight of 417.44 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-5-fluorobenzoic acid is sourced from PubChem (CID 169469811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).