3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane

C23H33ClO2 — CID 176995671

IUPAC3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane
SMILESCC.CC.CCc1ccc(Cl)c(Cc2ccc(OC3CCOC3)cc2)c1
InChIInChI=1S/C19H21ClO2.2C2H6/c1-2-14-5-8-19(20)16(11-14)12-15-3-6-17(7-4-15)22-18-9-10-21-13-18;2*1-2/h3-8,11,18H,2,9-10,12-13H2,1H3;2*1-2H3
InChIKeyZQHWTDFXMRACAW-UHFFFAOYSA-N
MW376.97 g/mol
LogP6.71
Rot. Bonds5

About 3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane

3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane (PubChem CID 176995671) has the molecular formula C23H33ClO2 and a molecular weight of 376.97 g/mol. Its IUPAC name is 3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane.

Molecular Properties

Compound Name3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane
PubChem CID176995671
Molecular FormulaC23H33ClO2
Molecular Weight376.97 g/mol
Exact Mass376.22
IUPAC Name3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane
SMILESCC.CC.CCc1ccc(Cl)c(Cc2ccc(OC3CCOC3)cc2)c1
InChIInChI=1S/C19H21ClO2.2C2H6/c1-2-14-5-8-19(20)16(11-14)12-15-3-6-17(7-4-15)22-18-9-10-21-13-18;2*1-2/h3-8,11,18H,2,9-10,12-13H2,1H3;2*1-2H3
InChIKeyZQHWTDFXMRACAW-UHFFFAOYSA-N
XLogP6.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.97
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane
CID 118457980
(3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane
CID 90128332
(3S)-3-[4-[(2-chlorophenyl)methyl]phenoxy]oxolane
CID 141288000
3-[4-[(2-chloro-5-ethenylphenyl)methyl]phenoxy]oxolane
CID 175298744
(3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol
CID 126639439
(1R,2S,3S,4R)-5-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 163202753
2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 123979921
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 58452231
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 118457957
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(prop-2-enoxy)oxane
CID 118501616

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane?
The IUPAC name of 3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane (CID 176995671) is 3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane.
What is the SMILES notation for 3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane?
The canonical SMILES for 3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane is CC.CC.CCc1ccc(Cl)c(Cc2ccc(OC3CCOC3)cc2)c1.
What is the InChIKey of 3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane?
The InChIKey is ZQHWTDFXMRACAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO2.2C2H6/c1-2-14-5-8-19(20)16(11-14)12-15-3-6-17(7-4-15)22-18-9-10-21-13-18;2*1-2/h3-8,11,18H,2,9-10,12-13H2,1H3;2*1-2H3.
What are the key properties of 3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane?
3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane has a molecular weight of 376.97 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane is sourced from PubChem (CID 176995671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).