4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene

C21H23NO — CID 117490845

IUPAC4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene
SMILESCC(C)c1ccc(C2(N=C=O)CCCC2)cc1-c1ccccc1
InChIInChI=1S/C21H23NO/c1-16(2)19-11-10-18(21(22-15-23)12-6-7-13-21)14-20(19)17-8-4-3-5-9-17/h3-5,8-11,14,16H,6-7,12-13H2,1-2H3
InChIKeyHFCAQZMSYPRQQV-UHFFFAOYSA-N
MW305.42 g/mol
LogP5.58
Rot. Bonds4

About 4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene

4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene (PubChem CID 117490845) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene.

Molecular Properties

Compound Name4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene
PubChem CID117490845
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene
SMILESCC(C)c1ccc(C2(N=C=O)CCCC2)cc1-c1ccccc1
InChIInChI=1S/C21H23NO/c1-16(2)19-11-10-18(21(22-15-23)12-6-7-13-21)14-20(19)17-8-4-3-5-9-17/h3-5,8-11,14,16H,6-7,12-13H2,1-2H3
InChIKeyHFCAQZMSYPRQQV-UHFFFAOYSA-N
XLogP5.58
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Bis(1-isocyanato-1-methylethyl)benzene
CID 17719
1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene
CID 604152
Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-
CID 17911
alpha,alpha,alpha',alpha'-Tetramethylxylylene diisocyanate
CID 17718
2-(Isocyanatomethyl)-1,4-dimethylbenzene
CID 12321748
1,2-Bis(2-isocyanatopropan-2-yl)benzene
CID 21900374
1-(Isopropenylphenyl)-1,1-dimethylmethyl isocyanate
CID 21868101
1-(2-Isocyanatopropan-2-yl)-3-(propan-2-yl)benzene
CID 22394996
Styrene 1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene
CID 86591821
3-Isopropenyl-alpha,alpha'-dimethylbenzyl isocyanate
CID 129830713
Isopropenyl-alpha,alpha'-dimethylbenzyl isocyanate
CID 129864606
1-(3-Isocyanato-6-phenylhex-5-en-3-yl)-3-(trifluoromethyl)benzene
CID 57305273

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene?
The IUPAC name of 4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene (CID 117490845) is 4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene.
What is the SMILES notation for 4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene?
The canonical SMILES for 4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene is CC(C)c1ccc(C2(N=C=O)CCCC2)cc1-c1ccccc1.
What is the InChIKey of 4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene?
The InChIKey is HFCAQZMSYPRQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c1-16(2)19-11-10-18(21(22-15-23)12-6-7-13-21)14-20(19)17-8-4-3-5-9-17/h3-5,8-11,14,16H,6-7,12-13H2,1-2H3.
What are the key properties of 4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene?
4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene has a molecular weight of 305.42 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene is sourced from PubChem (CID 117490845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).