9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate

C25H22BrNO2 — CID 170493276

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(Br)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22BrNO2/c26-19-14-12-18(13-15-19)7-5-6-16-27-25(28)29-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-5,7-15,24H,6,16-17H2,(H,27,28)
InChIKeyFRVLQSOGXDSBJE-UHFFFAOYSA-N
MW448.36 g/mol
LogP6.39
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate (PubChem CID 170493276) has the molecular formula C25H22BrNO2 and a molecular weight of 448.36 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
PubChem CID170493276
Molecular FormulaC25H22BrNO2
Molecular Weight448.36 g/mol
Exact Mass447.08
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(Br)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22BrNO2/c26-19-14-12-18(13-15-19)7-5-6-16-27-25(28)29-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-5,7-15,24H,6,16-17H2,(H,27,28)
InChIKeyFRVLQSOGXDSBJE-UHFFFAOYSA-N
XLogP6.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate
CID 170491777
9H-fluoren-9-ylmethyl N-[4-[4-(2-aminoacetyl)phenyl]but-3-enyl]carbamate
CID 170492714
9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
CID 170491745
9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate
CID 170493193
9H-fluoren-9-ylmethyl N-[4-[4-(1,3-dioxolan-2-yl)phenyl]but-3-enyl]carbamate
CID 170492957
9H-fluoren-9-ylmethyl N-[4-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]carbamate
CID 170492162
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170492410
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid
CID 170492767

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate (CID 170493276) is 9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1ccc(Br)cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate?
The InChIKey is FRVLQSOGXDSBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO2/c26-19-14-12-18(13-15-19)7-5-6-16-27-25(28)29-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-5,7-15,24H,6,16-17H2,(H,27,28).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate has a molecular weight of 448.36 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).