4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene

C18H23NO2 — CID 117459837

IUPAC4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
SMILESCOc1ccc(C2CCCC2)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C18H23NO2/c1-21-17-9-8-15(14-6-2-3-7-14)12-16(17)18(19-13-20)10-4-5-11-18/h8-9,12,14H,2-7,10-11H2,1H3
InChIKeyMQZFARGZMRBPNS-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.46
Rot. Bonds4

About 4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene

4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene (PubChem CID 117459837) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene.

Molecular Properties

Compound Name4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
PubChem CID117459837
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
SMILESCOc1ccc(C2CCCC2)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C18H23NO2/c1-21-17-9-8-15(14-6-2-3-7-14)12-16(17)18(19-13-20)10-4-5-11-18/h8-9,12,14H,2-7,10-11H2,1H3
InChIKeyMQZFARGZMRBPNS-UHFFFAOYSA-N
XLogP4.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane
CID 117435813
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine
CID 117462031
1-(5-cyclopentyl-2-methoxyphenyl)cyclohexan-1-amine
CID 117436622
1-(5-cyclohexyl-2-methoxyphenyl)cyclohexan-1-amine
CID 117464165
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
1-(5-cyclohexyl-2-methoxyphenyl)cyclobutan-1-amine
CID 117402785
1-(4,4-dimethylcyclohexyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117479141
5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
CID 117418601
1-[1-(5-cyclopentyl-2-methoxyphenyl)cyclopropyl]ethanamine
CID 117402808

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene?
The IUPAC name of 4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene (CID 117459837) is 4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene.
What is the SMILES notation for 4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene?
The canonical SMILES for 4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene is COc1ccc(C2CCCC2)cc1C1(N=C=O)CCCC1.
What is the InChIKey of 4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene?
The InChIKey is MQZFARGZMRBPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-21-17-9-8-15(14-6-2-3-7-14)12-16(17)18(19-13-20)10-4-5-11-18/h8-9,12,14H,2-7,10-11H2,1H3.
What are the key properties of 4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene?
4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene has a molecular weight of 285.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene is sourced from PubChem (CID 117459837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).