9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate

C26H23NO3 — CID 170460356

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
SMILESCc1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1O
InChIInChI=1S/C26H23NO3/c1-18-13-14-19(16-25(18)28)8-6-7-15-27-26(29)30-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-14,16,24,28H,7,15,17H2,1H3,(H,27,29)
InChIKeyJEEUISGOKXAWBP-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.98
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate (PubChem CID 170460356) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
PubChem CID170460356
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
SMILESCc1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1O
InChIInChI=1S/C26H23NO3/c1-18-13-14-19(16-25(18)28)8-6-7-15-27-26(29)30-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-14,16,24,28H,7,15,17H2,1H3,(H,27,29)
InChIKeyJEEUISGOKXAWBP-UHFFFAOYSA-N
XLogP4.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338
9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate
CID 170461063
9H-fluoren-9-ylmethyl N-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-ynyl]carbamate
CID 170460584
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
CID 170460268
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(3-ethylphenyl)but-3-ynyl]carbamate
CID 170460285
9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170461156
9H-fluoren-9-ylmethyl N-[4-(3-phenylphenyl)but-3-ynyl]carbamate
CID 170461526
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
9H-fluoren-9-ylmethyl N-[4-(3-formyl-5-methylphenyl)but-3-ynyl]carbamate
CID 170460664

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate (CID 170460356) is 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate is Cc1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate?
The InChIKey is JEEUISGOKXAWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-18-13-14-19(16-25(18)28)8-6-7-15-27-26(29)30-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-14,16,24,28H,7,15,17H2,1H3,(H,27,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate has a molecular weight of 397.47 g/mol, XLogP of 4.98, 4 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-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).