9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate

C25H18Cl2N2O4 — CID 170461414

IUPAC9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H18Cl2N2O4/c26-22-13-16(24(29(31)32)14-23(22)27)7-5-6-12-28-25(30)33-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-11,13-14,21H,6,12,15H2,(H,28,30)
InChIKeySYNJXUOEIPICOD-UHFFFAOYSA-N
MW481.34 g/mol
LogP6.18
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate (PubChem CID 170461414) has the molecular formula C25H18Cl2N2O4 and a molecular weight of 481.34 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate
PubChem CID170461414
Molecular FormulaC25H18Cl2N2O4
Molecular Weight481.34 g/mol
Exact Mass480.06
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H18Cl2N2O4/c26-22-13-16(24(29(31)32)14-23(22)27)7-5-6-12-28-25(30)33-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-11,13-14,21H,6,12,15H2,(H,28,30)
InChIKeySYNJXUOEIPICOD-UHFFFAOYSA-N
XLogP6.18
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.34
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461204
9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461163
9H-fluoren-9-ylmethyl N-[4-(4-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461436
9H-fluoren-9-ylmethyl N-[4-(4-formyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461437
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461430
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170461174
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
CID 170461109
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid
CID 170461639
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461351
9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-ynyl]carbamate
CID 170461364
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate
CID 170461801
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate (CID 170461414) is 9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate?
The InChIKey is SYNJXUOEIPICOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4/c26-22-13-16(24(29(31)32)14-23(22)27)7-5-6-12-28-25(30)33-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-11,13-14,21H,6,12,15H2,(H,28,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate has a molecular weight of 481.34 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).