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

C16H19NO3 — CID 117435814

IUPAC1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
SMILESCOc1cc(C2(N=C=O)CC2)ccc1OC1CCCC1
InChIInChI=1S/C16H19NO3/c1-19-15-10-12(16(8-9-16)17-11-18)6-7-14(15)20-13-4-2-3-5-13/h6-7,10,13H,2-5,8-9H2,1H3
InChIKeyAGACBODLTCRJFF-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.34
Rot. Bonds5

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

1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene (PubChem CID 117435814) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
PubChem CID117435814
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
SMILESCOc1cc(C2(N=C=O)CC2)ccc1OC1CCCC1
InChIInChI=1S/C16H19NO3/c1-19-15-10-12(16(8-9-16)17-11-18)6-7-14(15)20-13-4-2-3-5-13/h6-7,10,13H,2-5,8-9H2,1H3
InChIKeyAGACBODLTCRJFF-UHFFFAOYSA-N
XLogP3.34
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.34
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-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
2-cyclobutyloxy-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117463743
3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
CID 117490743
3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane
CID 117444349
2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene
CID 117471227
4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene
CID 117342569
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 117438708
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
CID 117492686
1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene
CID 117370516
2-[1-(4-cyclopentyloxy-3-methoxyphenyl)cyclopropyl]acetic acid
CID 117469213

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene?
The IUPAC name of 1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene (CID 117435814) is 1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene.
What is the SMILES notation for 1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene?
The canonical SMILES for 1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene is COc1cc(C2(N=C=O)CC2)ccc1OC1CCCC1.
What is the InChIKey of 1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene?
The InChIKey is AGACBODLTCRJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-19-15-10-12(16(8-9-16)17-11-18)6-7-14(15)20-13-4-2-3-5-13/h6-7,10,13H,2-5,8-9H2,1H3.
What are the key properties of 1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene?
1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene has a molecular weight of 273.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene is sourced from PubChem (CID 117435814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).