1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene

C15H21ClO3 — CID 107942973

IUPAC1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene
SMILESCCCOC1C(Cl)CC1Oc1cccc(OCC)c1
InChIInChI=1S/C15H21ClO3/c1-3-8-18-15-13(16)10-14(15)19-12-7-5-6-11(9-12)17-4-2/h5-7,9,13-15H,3-4,8,10H2,1-2H3
InChIKeyXKSMFPPOTZMURR-UHFFFAOYSA-N
MW284.78 g/mol
LogP3.64
Rot. Bonds7

About 1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene

1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene (PubChem CID 107942973) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is 1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene.

Molecular Properties

Compound Name1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene
PubChem CID107942973
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Name1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene
SMILESCCCOC1C(Cl)CC1Oc1cccc(OCC)c1
InChIInChI=1S/C15H21ClO3/c1-3-8-18-15-13(16)10-14(15)19-12-7-5-6-11(9-12)17-4-2/h5-7,9,13-15H,3-4,8,10H2,1-2H3
InChIKeyXKSMFPPOTZMURR-UHFFFAOYSA-N
XLogP3.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene?
The IUPAC name of 1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene (CID 107942973) is 1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene.
What is the SMILES notation for 1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene?
The canonical SMILES for 1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene is CCCOC1C(Cl)CC1Oc1cccc(OCC)c1.
What is the InChIKey of 1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene?
The InChIKey is XKSMFPPOTZMURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-3-8-18-15-13(16)10-14(15)19-12-7-5-6-11(9-12)17-4-2/h5-7,9,13-15H,3-4,8,10H2,1-2H3.
What are the key properties of 1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene?
1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene has a molecular weight of 284.78 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-propoxycyclobutyl)oxy-3-ethoxybenzene is sourced from PubChem (CID 107942973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).