9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate

C26H22FNO2 — CID 170460268

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
SMILESCc1cc(F)cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H22FNO2/c1-18-14-19(16-20(27)15-18)8-6-7-13-28-26(29)30-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-12,14-16,25H,7,13,17H2,1H3,(H,28,29)
InChIKeyLYBKNWOJDRSHBX-UHFFFAOYSA-N
MW399.47 g/mol
LogP5.41
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate (PubChem CID 170460268) has the molecular formula C26H22FNO2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
PubChem CID170460268
Molecular FormulaC26H22FNO2
Molecular Weight399.47 g/mol
Exact Mass399.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
SMILESCc1cc(F)cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H22FNO2/c1-18-14-19(16-20(27)15-18)8-6-7-13-28-26(29)30-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-12,14-16,25H,7,13,17H2,1H3,(H,28,29)
InChIKeyLYBKNWOJDRSHBX-UHFFFAOYSA-N
XLogP5.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460324
9H-fluoren-9-ylmethyl N-[4-(3-cyano-5-fluorophenyl)but-3-ynyl]carbamate
CID 170460758
9H-fluoren-9-ylmethyl N-[4-(3-formyl-5-methylphenyl)but-3-ynyl]carbamate
CID 170460664
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-[3,5-bis(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461722
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
9H-fluoren-9-ylmethyl N-[4-(2-fluoropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460166
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate
CID 170460397
9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate
CID 170460796
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate (CID 170460268) is 9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate is Cc1cc(F)cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate?
The InChIKey is LYBKNWOJDRSHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO2/c1-18-14-19(16-20(27)15-18)8-6-7-13-28-26(29)30-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-12,14-16,25H,7,13,17H2,1H3,(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate has a molecular weight of 399.47 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).