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

C25H22N2O3 — CID 170492007

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate
SMILESO=Cc1cccnc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O3/c28-16-18-8-7-15-26-24(18)13-5-6-14-27-25(29)30-17-23-21-11-3-1-9-19(21)20-10-2-4-12-22(20)23/h1-5,7-13,15-16,23H,6,14,17H2,(H,27,29)
InChIKeyMDNMOUVJNVFWCW-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.84
Rot. Bonds7

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

9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate (PubChem CID 170492007) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate
PubChem CID170492007
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate
SMILESO=Cc1cccnc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O3/c28-16-18-8-7-15-26-24(18)13-5-6-14-27-25(29)30-17-23-21-11-3-1-9-19(21)20-10-2-4-12-22(20)23/h1-5,7-13,15-16,23H,6,14,17H2,(H,27,29)
InChIKeyMDNMOUVJNVFWCW-UHFFFAOYSA-N
XLogP4.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
CID 170492113
9H-fluoren-9-ylmethyl N-[4-(2-phenylphenyl)but-3-enyl]carbamate
CID 170493027
9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate
CID 170492982
9H-fluoren-9-ylmethyl N-[4-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671
9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate
CID 170491888
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-[4-(3-methyl-4-pyridinyl)but-3-enyl]carbamate
CID 170491722
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate
CID 170491961
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491709
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491829
9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate
CID 170491793
9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate
CID 170492785

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate (CID 170492007) is 9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate is O=Cc1cccnc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate?
The InChIKey is MDNMOUVJNVFWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-16-18-8-7-15-26-24(18)13-5-6-14-27-25(29)30-17-23-21-11-3-1-9-19(21)20-10-2-4-12-22(20)23/h1-5,7-13,15-16,23H,6,14,17H2,(H,27,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 4.84, 7 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-(3-formyl-2-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170492007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).