(2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane

C15H21ClO3 — CID 53495401

IUPAC(2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane
SMILESCOc1ccc(COCCCC[C@H]2O[C@@H]2CCl)cc1
InChIInChI=1S/C15H21ClO3/c1-17-13-7-5-12(6-8-13)11-18-9-3-2-4-14-15(10-16)19-14/h5-8,14-15H,2-4,9-11H2,1H3/t14-,15-/m1/s1
InChIKeyYNCLQKIUALYMLH-HUUCEWRRSA-N
MW284.78 g/mol
LogP3.39
Rot. Bonds9

About (2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane

(2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane (PubChem CID 53495401) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is (2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane.

Molecular Properties

Compound Name(2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane
PubChem CID53495401
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Name(2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane
SMILESCOc1ccc(COCCCC[C@H]2O[C@@H]2CCl)cc1
InChIInChI=1S/C15H21ClO3/c1-17-13-7-5-12(6-8-13)11-18-9-3-2-4-14-15(10-16)19-14/h5-8,14-15H,2-4,9-11H2,1H3/t14-,15-/m1/s1
InChIKeyYNCLQKIUALYMLH-HUUCEWRRSA-N
XLogP3.39
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane
CID 102400251
[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
CID 11053700
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
CID 57060202
4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite
CID 170713872
(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
CID 11268344
(1S)-1-[(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]ethanol
CID 11149422
1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
CID 24799167
14-[(4-methoxyphenyl)methoxy]tetradecanal
CID 25186279
1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
CID 24799162
1-methoxy-4-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 102074732

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane?
The IUPAC name of (2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane (CID 53495401) is (2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane.
What is the SMILES notation for (2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane?
The canonical SMILES for (2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane is COc1ccc(COCCCC[C@H]2O[C@@H]2CCl)cc1.
What is the InChIKey of (2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane?
The InChIKey is YNCLQKIUALYMLH-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-17-13-7-5-12(6-8-13)11-18-9-3-2-4-14-15(10-16)19-14/h5-8,14-15H,2-4,9-11H2,1H3/t14-,15-/m1/s1.
What are the key properties of (2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane?
(2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane has a molecular weight of 284.78 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane is sourced from PubChem (CID 53495401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).