2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene

C17H21NO3 — CID 117463719

IUPAC2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
SMILESCOc1ccc(C2(N=C=O)CCC2)cc1OC1CCCC1
InChIInChI=1S/C17H21NO3/c1-20-15-8-7-13(17(18-12-19)9-4-10-17)11-16(15)21-14-5-2-3-6-14/h7-8,11,14H,2-6,9-10H2,1H3
InChIKeyOVWGUGBDUODBIB-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.73
Rot. Bonds5

About 2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene

2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene (PubChem CID 117463719) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene.

Molecular Properties

Compound Name2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
PubChem CID117463719
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
SMILESCOc1ccc(C2(N=C=O)CCC2)cc1OC1CCCC1
InChIInChI=1S/C17H21NO3/c1-20-15-8-7-13(17(18-12-19)9-4-10-17)11-16(15)21-14-5-2-3-6-14/h7-8,11,14H,2-6,9-10H2,1H3
InChIKeyOVWGUGBDUODBIB-UHFFFAOYSA-N
XLogP3.73
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclobutyloxy-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117463743
1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117435814
3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane
CID 117444349
3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
CID 117490743
2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene
CID 117471227
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 117438708
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline
CID 117373591
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbaldehyde
CID 10495633

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene?
The IUPAC name of 2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene (CID 117463719) is 2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene.
What is the SMILES notation for 2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene?
The canonical SMILES for 2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene is COc1ccc(C2(N=C=O)CCC2)cc1OC1CCCC1.
What is the InChIKey of 2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene?
The InChIKey is OVWGUGBDUODBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-20-15-8-7-13(17(18-12-19)9-4-10-17)11-16(15)21-14-5-2-3-6-14/h7-8,11,14H,2-6,9-10H2,1H3.
What are the key properties of 2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene?
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene has a molecular weight of 287.36 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene is sourced from PubChem (CID 117463719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).