2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol

C19H27ClO4 — CID 143172068

IUPAC2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCCC1CCC(Oc2cc(C3CC(O)CC(CO)O3)ccc2Cl)C1
InChIInChI=1S/C19H27ClO4/c1-2-12-3-5-15(7-12)23-19-8-13(4-6-17(19)20)18-10-14(22)9-16(11-21)24-18/h4,6,8,12,14-16,18,21-22H,2-3,5,7,9-11H2,1H3
InChIKeyVCJQJKNWEGQBLQ-UHFFFAOYSA-N
MW354.87 g/mol
LogP3.87
Rot. Bonds5

About 2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol

2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 143172068) has the molecular formula C19H27ClO4 and a molecular weight of 354.87 g/mol. Its IUPAC name is 2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID143172068
Molecular FormulaC19H27ClO4
Molecular Weight354.87 g/mol
Exact Mass354.16
IUPAC Name2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCCC1CCC(Oc2cc(C3CC(O)CC(CO)O3)ccc2Cl)C1
InChIInChI=1S/C19H27ClO4/c1-2-12-3-5-15(7-12)23-19-8-13(4-6-17(19)20)18-10-14(22)9-16(11-21)24-18/h4,6,8,12,14-16,18,21-22H,2-3,5,7,9-11H2,1H3
InChIKeyVCJQJKNWEGQBLQ-UHFFFAOYSA-N
XLogP3.87
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol (CID 143172068) is 2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol is CCC1CCC(Oc2cc(C3CC(O)CC(CO)O3)ccc2Cl)C1.
What is the InChIKey of 2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is VCJQJKNWEGQBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO4/c1-2-12-3-5-15(7-12)23-19-8-13(4-6-17(19)20)18-10-14(22)9-16(11-21)24-18/h4,6,8,12,14-16,18,21-22H,2-3,5,7,9-11H2,1H3.
What are the key properties of 2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol?
2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 354.87 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 143172068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).