5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene

C15H21ClO5 — CID 104675915

IUPAC5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene
SMILESCCOC1C(Cl)CC1Oc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H21ClO5/c1-5-20-14-10(16)8-13(14)21-9-6-11(17-2)15(19-4)12(7-9)18-3/h6-7,10,13-14H,5,8H2,1-4H3
InChIKeyFMCDKHLJZDEZBX-UHFFFAOYSA-N
MW316.78 g/mol
LogP2.88
Rot. Bonds7

About 5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene

5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene (PubChem CID 104675915) has the molecular formula C15H21ClO5 and a molecular weight of 316.78 g/mol. Its IUPAC name is 5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene
PubChem CID104675915
Molecular FormulaC15H21ClO5
Molecular Weight316.78 g/mol
Exact Mass316.11
IUPAC Name5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene
SMILESCCOC1C(Cl)CC1Oc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H21ClO5/c1-5-20-14-10(16)8-13(14)21-9-6-11(17-2)15(19-4)12(7-9)18-3/h6-7,10,13-14H,5,8H2,1-4H3
InChIKeyFMCDKHLJZDEZBX-UHFFFAOYSA-N
XLogP2.88
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene?
The IUPAC name of 5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene (CID 104675915) is 5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene is CCOC1C(Cl)CC1Oc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene?
The InChIKey is FMCDKHLJZDEZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO5/c1-5-20-14-10(16)8-13(14)21-9-6-11(17-2)15(19-4)12(7-9)18-3/h6-7,10,13-14H,5,8H2,1-4H3.
What are the key properties of 5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene?
5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene has a molecular weight of 316.78 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-ethoxycyclobutyl)oxy-1,2,3-trimethoxybenzene is sourced from PubChem (CID 104675915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).