methoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol

C18H21Cl3O4 — CID 175290818

IUPACmethoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol
SMILESCOC.COc1ccc(C(c2ccc(OCO)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H15Cl3O3.C2H6O/c1-21-13-6-2-11(3-7-13)15(16(17,18)19)12-4-8-14(9-5-12)22-10-20;1-3-2/h2-9,15,20H,10H2,1H3;1-2H3
InChIKeySQCYEWJHIXGPRE-UHFFFAOYSA-N
MW407.72 g/mol
LogP4.79
Rot. Bonds5

About methoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol

methoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol (PubChem CID 175290818) has the molecular formula C18H21Cl3O4 and a molecular weight of 407.72 g/mol. Its IUPAC name is methoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol.

Molecular Properties

Compound Namemethoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol
PubChem CID175290818
Molecular FormulaC18H21Cl3O4
Molecular Weight407.72 g/mol
Exact Mass406.05
IUPAC Namemethoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol
SMILESCOC.COc1ccc(C(c2ccc(OCO)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H15Cl3O3.C2H6O/c1-21-13-6-2-11(3-7-13)15(16(17,18)19)12-4-8-14(9-5-12)22-10-20;1-3-2/h2-9,15,20H,10H2,1H3;1-2H3
InChIKeySQCYEWJHIXGPRE-UHFFFAOYSA-N
XLogP4.79
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.72
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methoxymethane;1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene
CID 174660732
CID 67872318
CID 67872318
(4-methoxyphenoxy)methanol
CID 20580272
2-chloro-1-(4-methoxyphenyl)propane-1,3-diol
CID 10420893
4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline
CID 53426653
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
(4-phenylphenoxy)methanol
CID 71028246
chloro-(4-methoxyphenyl)methanol
CID 130923369
(2R)-2-fluoro-2-(4-methoxyphenyl)ethanol
CID 130626363
2-chloro-1-(4-methoxyphenyl)ethanol
CID 12862876
(2R,3S)-4,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-ol
CID 53474824
1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene
CID 63428940

Frequently Asked Questions

What is the IUPAC name of methoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol?
The IUPAC name of methoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol (CID 175290818) is methoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol.
What is the SMILES notation for methoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol?
The canonical SMILES for methoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol is COC.COc1ccc(C(c2ccc(OCO)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of methoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol?
The InChIKey is SQCYEWJHIXGPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3O3.C2H6O/c1-21-13-6-2-11(3-7-13)15(16(17,18)19)12-4-8-14(9-5-12)22-10-20;1-3-2/h2-9,15,20H,10H2,1H3;1-2H3.
What are the key properties of methoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol?
methoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol has a molecular weight of 407.72 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethane;[4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenoxy]methanol is sourced from PubChem (CID 175290818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).