3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid

C27H22F3NO4 — CID 170493168

IUPAC3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(NCCC=Cc1cc(C(=O)O)cc(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22F3NO4/c28-27(29,30)19-14-17(13-18(15-19)25(32)33)7-5-6-12-31-26(34)35-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-5,7-11,13-15,24H,6,12,16H2,(H,31,34)(H,32,33)
InChIKeyPRPRRCYXNYAPNE-UHFFFAOYSA-N
MW481.47 g/mol
LogP6.35
Rot. Bonds7

About 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid

3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 170493168) has the molecular formula C27H22F3NO4 and a molecular weight of 481.47 g/mol. Its IUPAC name is 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid
PubChem CID170493168
Molecular FormulaC27H22F3NO4
Molecular Weight481.47 g/mol
Exact Mass481.15
IUPAC Name3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(NCCC=Cc1cc(C(=O)O)cc(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22F3NO4/c28-27(29,30)19-14-17(13-18(15-19)25(32)33)7-5-6-12-31-26(34)35-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-5,7-11,13-15,24H,6,12,16H2,(H,31,34)(H,32,33)
InChIKeyPRPRRCYXNYAPNE-UHFFFAOYSA-N
XLogP6.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 56.35
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

9H-fluoren-9-ylmethyl N-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169470525
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
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
4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170492684
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]carbamate
CID 170492162
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid
CID 170492767
9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate
CID 170492239
3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493360
9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate
CID 170492924
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid (CID 170493168) is 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid is O=C(NCCC=Cc1cc(C(=O)O)cc(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is PRPRRCYXNYAPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO4/c28-27(29,30)19-14-17(13-18(15-19)25(32)33)7-5-6-12-31-26(34)35-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-5,7-11,13-15,24H,6,12,16H2,(H,31,34)(H,32,33).
What are the key properties of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid?
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 481.47 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170493168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).