9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate

C27H22N2O3 — CID 170460964

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate
SMILESCc1nc2ccc(C#CCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2o1
InChIInChI=1S/C27H22N2O3/c1-18-29-25-14-13-19(16-26(25)32-18)8-6-7-15-28-27(30)31-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-14,16,24H,7,15,17H2,1H3,(H,28,30)
InChIKeyJVRUEMTZTKJVQY-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.42
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate (PubChem CID 170460964) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate
PubChem CID170460964
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate
SMILESCc1nc2ccc(C#CCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2o1
InChIInChI=1S/C27H22N2O3/c1-18-29-25-14-13-19(16-26(25)32-18)8-6-7-15-28-27(30)31-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-14,16,24H,7,15,17H2,1H3,(H,28,30)
InChIKeyJVRUEMTZTKJVQY-UHFFFAOYSA-N
XLogP5.42
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
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-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate
CID 170460911
9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170461022
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-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
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-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate
CID 170460919
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-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynyl]carbamate
CID 170460933
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-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate (CID 170460964) is 9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate is Cc1nc2ccc(C#CCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2o1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate?
The InChIKey is JVRUEMTZTKJVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-18-29-25-14-13-19(16-26(25)32-18)8-6-7-15-28-27(30)31-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-5,9-14,16,24H,7,15,17H2,1H3,(H,28,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate has a molecular weight of 422.48 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).