9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate

C28H23NO3 — CID 170460919

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc2c(c1)C(=O)CC2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H23NO3/c30-27-15-14-20-13-12-19(17-25(20)27)7-5-6-16-29-28(31)32-18-26-23-10-3-1-8-21(23)22-9-2-4-11-24(22)26/h1-4,8-13,17,26H,6,14-16,18H2,(H,29,31)
InChIKeyVMYZABIRLHGPHS-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.10
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate (PubChem CID 170460919) has the molecular formula C28H23NO3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate
PubChem CID170460919
Molecular FormulaC28H23NO3
Molecular Weight421.50 g/mol
Exact Mass421.17
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc2c(c1)C(=O)CC2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H23NO3/c30-27-15-14-20-13-12-19(17-25(20)27)7-5-6-16-29-28(31)32-18-26-23-10-3-1-8-21(23)22-9-2-4-11-24(22)26/h1-4,8-13,17,26H,6,14-16,18H2,(H,29,31)
InChIKeyVMYZABIRLHGPHS-UHFFFAOYSA-N
XLogP5.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.10
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
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
9H-fluoren-9-ylmethyl N-[4-(3-phenylphenyl)but-3-ynyl]carbamate
CID 170461526
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-ynyl]carbamate
CID 170460584
2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170460996
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate
CID 170460911
2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid
CID 170461264
9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate
CID 170461063
9H-fluoren-9-ylmethyl N-[4-(3-ethylphenyl)but-3-ynyl]carbamate
CID 170460285

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate (CID 170460919) is 9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc2c(c1)C(=O)CC2)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate?
The InChIKey is VMYZABIRLHGPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO3/c30-27-15-14-20-13-12-19(17-25(20)27)7-5-6-16-29-28(31)32-18-26-23-10-3-1-8-21(23)22-9-2-4-11-24(22)26/h1-4,8-13,17,26H,6,14-16,18H2,(H,29,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate has a molecular weight of 421.50 g/mol, XLogP of 5.10, 4 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-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).