5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene

C16H18ClNO3 — CID 117492686

IUPAC5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
SMILESCOc1cc(Cl)cc(C2(N=C=O)CC2)c1OC1CCCC1
InChIInChI=1S/C16H18ClNO3/c1-20-14-9-11(17)8-13(16(6-7-16)18-10-19)15(14)21-12-4-2-3-5-12/h8-9,12H,2-7H2,1H3
InChIKeyJHMVYQUREMSZAJ-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.99
Rot. Bonds5

About 5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene

5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene (PubChem CID 117492686) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene.

Molecular Properties

Compound Name5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
PubChem CID117492686
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
SMILESCOc1cc(Cl)cc(C2(N=C=O)CC2)c1OC1CCCC1
InChIInChI=1S/C16H18ClNO3/c1-20-14-9-11(17)8-13(16(6-7-16)18-10-19)15(14)21-12-4-2-3-5-12/h8-9,12H,2-7H2,1H3
InChIKeyJHMVYQUREMSZAJ-UHFFFAOYSA-N
XLogP3.99
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.99
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

5-chloro-2-cyclopropyloxy-1-(1-isocyanatocyclopentyl)-3-methoxybenzene
CID 117492677
1-(5-chloro-2-cyclopentyloxy-3-methoxyphenyl)cyclopropan-1-ol
CID 117454602
1-(5-chloro-2-cyclopentyloxy-3-methoxyphenyl)cyclopentan-1-amine
CID 117494437
5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
CID 117418601
1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117435814
1-(5-chloro-2-cyclopropyloxy-3-methoxyphenyl)cyclohexan-1-amine
CID 117476614
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
[1-(5-chloro-2-cyclopropyloxy-3-methoxyphenyl)cyclopentyl]methanamine
CID 117476564
5-tert-butyl-1-(1-isocyanatocyclobutyl)-2,3-dimethoxybenzene
CID 117467578
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
5-chloro-2-cyclobutyloxy-3-methoxyphenol
CID 84692205
3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane
CID 117440099

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene?
The IUPAC name of 5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene (CID 117492686) is 5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene.
What is the SMILES notation for 5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene?
The canonical SMILES for 5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene is COc1cc(Cl)cc(C2(N=C=O)CC2)c1OC1CCCC1.
What is the InChIKey of 5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene?
The InChIKey is JHMVYQUREMSZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-20-14-9-11(17)8-13(16(6-7-16)18-10-19)15(14)21-12-4-2-3-5-12/h8-9,12H,2-7H2,1H3.
What are the key properties of 5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene?
5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene has a molecular weight of 307.78 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene is sourced from PubChem (CID 117492686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).