9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate

C25H22Cl2N2O2 — CID 170492308

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
SMILESNc1c(Cl)cc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl
InChIInChI=1S/C25H22Cl2N2O2/c26-22-13-16(14-23(27)24(22)28)7-5-6-12-29-25(30)31-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-5,7-11,13-14,21H,6,12,15,28H2,(H,29,30)
InChIKeyIRBFSBPMLJHRFC-UHFFFAOYSA-N
MW453.37 g/mol
LogP6.52
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate (PubChem CID 170492308) has the molecular formula C25H22Cl2N2O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
PubChem CID170492308
Molecular FormulaC25H22Cl2N2O2
Molecular Weight453.37 g/mol
Exact Mass452.11
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
SMILESNc1c(Cl)cc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl
InChIInChI=1S/C25H22Cl2N2O2/c26-22-13-16(14-23(27)24(22)28)7-5-6-12-29-25(30)31-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-5,7-11,13-14,21H,6,12,15,28H2,(H,29,30)
InChIKeyIRBFSBPMLJHRFC-UHFFFAOYSA-N
XLogP6.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804
9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170491971
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]carbamate
CID 170492162
9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170492122
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-enyl]carbamate
CID 170491949
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-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794
9H-fluoren-9-ylmethyl N-[4-(5-amino-6-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 170492225
9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate
CID 170491888
9H-fluoren-9-ylmethyl N-[4-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate (CID 170492308) is 9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate is Nc1c(Cl)cc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate?
The InChIKey is IRBFSBPMLJHRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O2/c26-22-13-16(14-23(27)24(22)28)7-5-6-12-29-25(30)31-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-5,7-11,13-14,21H,6,12,15,28H2,(H,29,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate has a molecular weight of 453.37 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170492308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).