9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate

C24H20ClFN2O2 — CID 170491971

IUPAC9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cnc(F)c(Cl)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20ClFN2O2/c25-22-13-16(14-28-23(22)26)7-5-6-12-27-24(29)30-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-5,7-11,13-14,21H,6,12,15H2,(H,27,29)
InChIKeyVQVRPERWGZYXPK-UHFFFAOYSA-N
MW422.89 g/mol
LogP5.82
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate (PubChem CID 170491971) has the molecular formula C24H20ClFN2O2 and a molecular weight of 422.89 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
PubChem CID170491971
Molecular FormulaC24H20ClFN2O2
Molecular Weight422.89 g/mol
Exact Mass422.12
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cnc(F)c(Cl)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20ClFN2O2/c25-22-13-16(14-28-23(22)26)7-5-6-12-27-24(29)30-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-5,7-11,13-14,21H,6,12,15H2,(H,27,29)
InChIKeyVQVRPERWGZYXPK-UHFFFAOYSA-N
XLogP5.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491709
9H-fluoren-9-ylmethyl N-[4-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671
9H-fluoren-9-ylmethyl N-[4-(5-amino-6-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 170492225
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate
CID 170492594
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid
CID 170492767
9H-fluoren-9-ylmethyl N-[4-(6-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 170492002
9H-fluoren-9-ylmethyl N-[4-(2-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate
CID 170493281
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-fluorophenyl)but-3-enyl]carbamate
CID 170491791

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate (CID 170491971) is 9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate is O=C(NCCC=Cc1cnc(F)c(Cl)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate?
The InChIKey is VQVRPERWGZYXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O2/c25-22-13-16(14-28-23(22)26)7-5-6-12-27-24(29)30-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-5,7-11,13-14,21H,6,12,15H2,(H,27,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate has a molecular weight of 422.89 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).