1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol

C15H23ClO5 — CID 106991081

IUPAC1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)COc1ccc(Cl)cc1C(C)O
InChIInChI=1S/C15H23ClO5/c1-10(7-19-3)20-8-13(18)9-21-15-5-4-12(16)6-14(15)11(2)17/h4-6,10-11,13,17-18H,7-9H2,1-3H3
InChIKeyRPJQFOJAEMOBRU-UHFFFAOYSA-N
MW318.80 g/mol
LogP2.18
Rot. Bonds9

About 1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol

1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol (PubChem CID 106991081) has the molecular formula C15H23ClO5 and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
PubChem CID106991081
Molecular FormulaC15H23ClO5
Molecular Weight318.80 g/mol
Exact Mass318.12
IUPAC Name1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)COc1ccc(Cl)cc1C(C)O
InChIInChI=1S/C15H23ClO5/c1-10(7-19-3)20-8-13(18)9-21-15-5-4-12(16)6-14(15)11(2)17/h4-6,10-11,13,17-18H,7-9H2,1-3H3
InChIKeyRPJQFOJAEMOBRU-UHFFFAOYSA-N
XLogP2.18
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol
CID 104648019
(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol
CID 78931460
1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol
CID 114249646
1-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988427
(1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol
CID 63364452
1-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]-3-methoxypropan-2-ol
CID 63928842
3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol
CID 104881539
(1R)-1-(5-chloro-2-propoxyphenyl)ethanol
CID 63364392
(1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol
CID 78931429
1-(5-chloro-2-methoxyanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106989140
(1S)-1-[5-chloro-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113981
1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533676

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The IUPAC name of 1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol (CID 106991081) is 1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The canonical SMILES for 1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol is COCC(C)OCC(O)COc1ccc(Cl)cc1C(C)O.
What is the InChIKey of 1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The InChIKey is RPJQFOJAEMOBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO5/c1-10(7-19-3)20-8-13(18)9-21-15-5-4-12(16)6-14(15)11(2)17/h4-6,10-11,13,17-18H,7-9H2,1-3H3.
What are the key properties of 1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol has a molecular weight of 318.80 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol is sourced from PubChem (CID 106991081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).