1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane

C22H31ClO4 — CID 143919870

IUPAC1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane
SMILESCC.CCC(O)COc1ccc(Cc2ccc(OCC(O)CCl)cc2)cc1
InChIInChI=1S/C20H25ClO4.C2H6/c1-2-17(22)13-24-19-7-3-15(4-8-19)11-16-5-9-20(10-6-16)25-14-18(23)12-21;1-2/h3-10,17-18,22-23H,2,11-14H2,1H3;1-2H3
InChIKeyYWRFFGMJADJSRR-UHFFFAOYSA-N
MW394.94 g/mol
LogP4.43
Rot. Bonds10

About 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane

1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane (PubChem CID 143919870) has the molecular formula C22H31ClO4 and a molecular weight of 394.94 g/mol. Its IUPAC name is 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane.

Molecular Properties

Compound Name1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane
PubChem CID143919870
Molecular FormulaC22H31ClO4
Molecular Weight394.94 g/mol
Exact Mass394.19
IUPAC Name1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane
SMILESCC.CCC(O)COc1ccc(Cc2ccc(OCC(O)CCl)cc2)cc1
InChIInChI=1S/C20H25ClO4.C2H6/c1-2-17(22)13-24-19-7-3-15(4-8-19)11-16-5-9-20(10-6-16)25-14-18(23)12-21;1-2/h3-10,17-18,22-23H,2,11-14H2,1H3;1-2H3
InChIKeyYWRFFGMJADJSRR-UHFFFAOYSA-N
XLogP4.43
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 59871731
1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 77143240
(2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 90373843
(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66562991
1-fluoro-3-[4-[[4-(2-hydroxypropoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 159194222
1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol
CID 101328609
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 34178474
4-(2-hydroxybutoxy)benzaldehyde
CID 60885218
2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 159987730
1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol
CID 53311158
1-[4-(1-hydroxypropyl)phenoxy]butan-2-ol
CID 60887102

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane?
The IUPAC name of 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane (CID 143919870) is 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane.
What is the SMILES notation for 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane?
The canonical SMILES for 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane is CC.CCC(O)COc1ccc(Cc2ccc(OCC(O)CCl)cc2)cc1.
What is the InChIKey of 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane?
The InChIKey is YWRFFGMJADJSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO4.C2H6/c1-2-17(22)13-24-19-7-3-15(4-8-19)11-16-5-9-20(10-6-16)25-14-18(23)12-21;1-2/h3-10,17-18,22-23H,2,11-14H2,1H3;1-2H3.
What are the key properties of 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane?
1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane has a molecular weight of 394.94 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane is sourced from PubChem (CID 143919870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).