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

C31H28N2O3 — CID 170493244

IUPAC9H-fluoren-9-ylmethyl N-[4-(5-phenylmethoxy-3-pyridinyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cncc(OCc2ccccc2)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H28N2O3/c34-31(36-22-30-28-15-6-4-13-26(28)27-14-5-7-16-29(27)30)33-17-9-8-12-24-18-25(20-32-19-24)35-21-23-10-2-1-3-11-23/h1-8,10-16,18-20,30H,9,17,21-22H2,(H,33,34)
InChIKeyBLJWFRQJXOWYAE-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.60
Rot. Bonds9

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

9H-fluoren-9-ylmethyl N-[4-(5-phenylmethoxy-3-pyridinyl)but-3-enyl]carbamate (PubChem CID 170493244) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(5-phenylmethoxy-3-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(5-phenylmethoxy-3-pyridinyl)but-3-enyl]carbamate
PubChem CID170493244
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(5-phenylmethoxy-3-pyridinyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cncc(OCc2ccccc2)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H28N2O3/c34-31(36-22-30-28-15-6-4-13-26(28)27-14-5-7-16-29(27)30)33-17-9-8-12-24-18-25(20-32-19-24)35-21-23-10-2-1-3-11-23/h1-8,10-16,18-20,30H,9,17,21-22H2,(H,33,34)
InChIKeyBLJWFRQJXOWYAE-UHFFFAOYSA-N
XLogP6.60
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671
9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170491971
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-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 170492002
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491709
9H-fluoren-9-ylmethyl N-[4-(2-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate
CID 170493281
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-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
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-hydroxy-3,5-dimethylphenyl)but-3-enyl]carbamate
CID 170492162

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-phenylmethoxy-3-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-phenylmethoxy-3-pyridinyl)but-3-enyl]carbamate (CID 170493244) is 9H-fluoren-9-ylmethyl N-[4-(5-phenylmethoxy-3-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(5-phenylmethoxy-3-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(5-phenylmethoxy-3-pyridinyl)but-3-enyl]carbamate is O=C(NCCC=Cc1cncc(OCc2ccccc2)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(5-phenylmethoxy-3-pyridinyl)but-3-enyl]carbamate?
The InChIKey is BLJWFRQJXOWYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c34-31(36-22-30-28-15-6-4-13-26(28)27-14-5-7-16-29(27)30)33-17-9-8-12-24-18-25(20-32-19-24)35-21-23-10-2-1-3-11-23/h1-8,10-16,18-20,30H,9,17,21-22H2,(H,33,34).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(5-phenylmethoxy-3-pyridinyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(5-phenylmethoxy-3-pyridinyl)but-3-enyl]carbamate has a molecular weight of 476.58 g/mol, XLogP of 6.60, 9 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-(5-phenylmethoxy-3-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).