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

C28H25NO3 — CID 170461063

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate
SMILESCC(=O)c1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C28H25NO3/c1-19-17-21(14-15-22(19)20(2)30)9-7-8-16-29-28(31)32-18-27-25-12-5-3-10-23(25)24-11-4-6-13-26(24)27/h3-6,10-15,17,27H,8,16,18H2,1-2H3,(H,29,31)
InChIKeyRAXAWRBKDRYRCZ-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.48
Rot. Bonds5

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

9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate (PubChem CID 170461063) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate
PubChem CID170461063
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate
SMILESCC(=O)c1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C28H25NO3/c1-19-17-21(14-15-22(19)20(2)30)9-7-8-16-29-28(31)32-18-27-25-12-5-3-10-23(25)24-11-4-6-13-26(24)27/h3-6,10-15,17,27H,8,16,18H2,1-2H3,(H,29,31)
InChIKeyRAXAWRBKDRYRCZ-UHFFFAOYSA-N
XLogP5.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
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-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338
2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170460996
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid
CID 170461667
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(6-acetyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170460841
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
CID 170460268
9H-fluoren-9-ylmethyl N-[4-(3-ethylphenyl)but-3-ynyl]carbamate
CID 170460285
9H-fluoren-9-ylmethyl N-[4-(3-phenylphenyl)but-3-ynyl]carbamate
CID 170461526

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate (CID 170461063) is 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate is CC(=O)c1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1C.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate?
The InChIKey is RAXAWRBKDRYRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c1-19-17-21(14-15-22(19)20(2)30)9-7-8-16-29-28(31)32-18-27-25-12-5-3-10-23(25)24-11-4-6-13-26(24)27/h3-6,10-15,17,27H,8,16,18H2,1-2H3,(H,29,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate has a molecular weight of 423.51 g/mol, XLogP of 5.48, 5 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-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).