9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate

C26H24ClNO3 — CID 170492110

IUPAC9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(Cl)cc1CO)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24ClNO3/c27-20-13-12-18(19(15-20)16-29)7-5-6-14-28-26(30)31-17-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-5,7-13,15,25,29H,6,14,16-17H2,(H,28,30)
InChIKeyJAISISCJRQDPDM-UHFFFAOYSA-N
MW433.94 g/mol
LogP5.77
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170492110) has the molecular formula C26H24ClNO3 and a molecular weight of 433.94 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate
PubChem CID170492110
Molecular FormulaC26H24ClNO3
Molecular Weight433.94 g/mol
Exact Mass433.14
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(Cl)cc1CO)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24ClNO3/c27-20-13-12-18(19(15-20)16-29)7-5-6-14-28-26(30)31-17-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-5,7-13,15,25,29H,6,14,16-17H2,(H,28,30)
InChIKeyJAISISCJRQDPDM-UHFFFAOYSA-N
XLogP5.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794
9H-fluoren-9-ylmethyl N-[4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170492130
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]carbamate
CID 170492071
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491829
9H-fluoren-9-ylmethyl N-[4-(2-phenylphenyl)but-3-enyl]carbamate
CID 170493027
9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate
CID 170491793
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate
CID 170492072
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
CID 170492113
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate
CID 170491945

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate (CID 170492110) is 9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate is O=C(NCCC=Cc1ccc(Cl)cc1CO)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is JAISISCJRQDPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO3/c27-20-13-12-18(19(15-20)16-29)7-5-6-14-28-26(30)31-17-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-5,7-13,15,25,29H,6,14,16-17H2,(H,28,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 433.94 g/mol, XLogP of 5.77, 7 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-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170492110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).