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

C26H22BrNO4 — CID 170493360

IUPAC3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
SMILESO=C(NCCC=Cc1ccc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22BrNO4/c27-24-15-18(25(29)30)13-12-17(24)7-5-6-14-28-26(31)32-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-13,15,23H,6,14,16H2,(H,28,31)(H,29,30)
InChIKeyGSPMEJGJWOJIJY-UHFFFAOYSA-N
MW492.37 g/mol
LogP6.09
Rot. Bonds7

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

3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid (PubChem CID 170493360) has the molecular formula C26H22BrNO4 and a molecular weight of 492.37 g/mol. Its IUPAC name is 3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
PubChem CID170493360
Molecular FormulaC26H22BrNO4
Molecular Weight492.37 g/mol
Exact Mass491.07
IUPAC Name3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
SMILESO=C(NCCC=Cc1ccc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22BrNO4/c27-24-15-18(25(29)30)13-12-17(24)7-5-6-14-28-26(31)32-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-13,15,23H,6,14,16H2,(H,28,31)(H,29,30)
InChIKeyGSPMEJGJWOJIJY-UHFFFAOYSA-N
XLogP6.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170492684
9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate
CID 170493296
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492492
9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate
CID 170493387
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid
CID 170492507
9H-fluoren-9-ylmethyl N-[4-(2-phenylphenyl)but-3-enyl]carbamate
CID 170493027
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3-hydroxybenzoic acid
CID 169469890
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
CID 170492113
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492890
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid
CID 170493168

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The IUPAC name of 3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid (CID 170493360) is 3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid is O=C(NCCC=Cc1ccc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The InChIKey is GSPMEJGJWOJIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO4/c27-24-15-18(25(29)30)13-12-17(24)7-5-6-14-28-26(31)32-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-13,15,23H,6,14,16H2,(H,28,31)(H,29,30).
What are the key properties of 3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid?
3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid has a molecular weight of 492.37 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid is sourced from PubChem (CID 170493360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).