9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate

C25H20N4O2 — CID 170460911

IUPAC9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc2n[nH]nc2c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20N4O2/c30-25(26-14-6-5-7-17-12-13-23-24(15-17)28-29-27-23)31-16-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-4,8-13,15,22H,6,14,16H2,(H,26,30)(H,27,28,29)
InChIKeyVEFBBZXZRJABNE-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.24
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate (PubChem CID 170460911) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate
PubChem CID170460911
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc2n[nH]nc2c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20N4O2/c30-25(26-14-6-5-7-17-12-13-23-24(15-17)28-29-27-23)31-16-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-4,8-13,15,22H,6,14,16H2,(H,26,30)(H,27,28,29)
InChIKeyVEFBBZXZRJABNE-UHFFFAOYSA-N
XLogP4.24
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-formyl-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170461022
9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate
CID 170460964
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-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate
CID 170460919
2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid
CID 170461264

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate (CID 170460911) is 9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc2n[nH]nc2c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate?
The InChIKey is VEFBBZXZRJABNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c30-25(26-14-6-5-7-17-12-13-23-24(15-17)28-29-27-23)31-16-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-4,8-13,15,22H,6,14,16H2,(H,26,30)(H,27,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate has a molecular weight of 408.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).