9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate

C27H25N3O2 — CID 170492429

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate
SMILESCc1nc2ccc(C=CCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2[nH]1
InChIInChI=1S/C27H25N3O2/c1-18-29-25-14-13-19(16-26(25)30-18)8-6-7-15-28-27(31)32-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-6,8-14,16,24H,7,15,17H2,1H3,(H,28,31)(H,29,30)
InChIKeyDUEAMCQHLYVCNF-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.81
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate (PubChem CID 170492429) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate
PubChem CID170492429
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate
SMILESCc1nc2ccc(C=CCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2[nH]1
InChIInChI=1S/C27H25N3O2/c1-18-29-25-14-13-19(16-26(25)30-18)8-6-7-15-28-27(31)32-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-6,8-14,16,24H,7,15,17H2,1H3,(H,28,31)(H,29,30)
InChIKeyDUEAMCQHLYVCNF-UHFFFAOYSA-N
XLogP5.81
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170492410
ethyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylate
CID 170493243
9H-fluoren-9-ylmethyl N-[4-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate
CID 170492365
9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
CID 170491745
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]carbamate
CID 170492162
9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate
CID 170492924
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate
CID 170491945
9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170492122
9H-fluoren-9-ylmethyl N-[4-(3-cyano-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170492335
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate (CID 170492429) is 9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate is Cc1nc2ccc(C=CCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2[nH]1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate?
The InChIKey is DUEAMCQHLYVCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-18-29-25-14-13-19(16-26(25)30-18)8-6-7-15-28-27(31)32-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-6,8-14,16,24H,7,15,17H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate has a molecular weight of 423.52 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170492429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).