9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate

C26H24BrNO2 — CID 170493296

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate
SMILESCc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(Br)c1
InChIInChI=1S/C26H24BrNO2/c1-18-13-14-19(25(27)16-18)8-6-7-15-28-26(29)30-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-6,8-14,16,24H,7,15,17H2,1H3,(H,28,29)
InChIKeyAFJJOZWJKXGFLK-UHFFFAOYSA-N
MW462.39 g/mol
LogP6.70
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate (PubChem CID 170493296) has the molecular formula C26H24BrNO2 and a molecular weight of 462.39 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate
PubChem CID170493296
Molecular FormulaC26H24BrNO2
Molecular Weight462.39 g/mol
Exact Mass461.10
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate
SMILESCc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(Br)c1
InChIInChI=1S/C26H24BrNO2/c1-18-13-14-19(25(27)16-18)8-6-7-15-28-26(29)30-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-6,8-14,16,24H,7,15,17H2,1H3,(H,28,29)
InChIKeyAFJJOZWJKXGFLK-UHFFFAOYSA-N
XLogP6.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 56.70
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

3-bromo-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493360
9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate
CID 170493387
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
CID 170492113
9H-fluoren-9-ylmethyl N-[3-(2,5-dimethylphenyl)prop-2-enyl]carbamate
CID 169469085
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate
CID 170491945
9H-fluoren-9-ylmethyl N-[4-(4-amino-2-methoxyphenyl)but-3-enyl]carbamate
CID 170492355
9H-fluoren-9-ylmethyl N-[4-(2-phenylphenyl)but-3-enyl]carbamate
CID 170493027
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]carbamate
CID 170492071
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate
CID 170492072
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]carbamate
CID 170492162
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate (CID 170493296) is 9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate is Cc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(Br)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate?
The InChIKey is AFJJOZWJKXGFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO2/c1-18-13-14-19(25(27)16-18)8-6-7-15-28-26(29)30-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-6,8-14,16,24H,7,15,17H2,1H3,(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-bromo-4-methylphenyl)but-3-enyl]carbamate has a molecular weight of 462.39 g/mol, XLogP of 6.70, 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-(2-bromo-4-methylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).