bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane

C27H46Cl2O2 — CID 158628534

IUPACbis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane
SMILESC=C.CCC.CCC.CCC.COc1cc(C)ccc1Cl.COc1cc(C)ccc1Cl
InChIInChI=1S/2C8H9ClO.3C3H8.C2H4/c2*1-6-3-4-7(9)8(5-6)10-2;3*1-3-2;1-2/h2*3-5H,1-2H3;3*3H2,1-2H3;1-2H2
InChIKeyHYXAHIMOZFNXKN-UHFFFAOYSA-N
MW473.57 g/mol
LogP10.37
Rot. Bonds2

About bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane

bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane (PubChem CID 158628534) has the molecular formula C27H46Cl2O2 and a molecular weight of 473.57 g/mol. Its IUPAC name is bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane.

Molecular Properties

Compound Namebis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane
PubChem CID158628534
Molecular FormulaC27H46Cl2O2
Molecular Weight473.57 g/mol
Exact Mass472.29
IUPAC Namebis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane
SMILESC=C.CCC.CCC.CCC.COc1cc(C)ccc1Cl.COc1cc(C)ccc1Cl
InChIInChI=1S/2C8H9ClO.3C3H8.C2H4/c2*1-6-3-4-7(9)8(5-6)10-2;3*1-3-2;1-2/h2*3-5H,1-2H3;3*3H2,1-2H3;1-2H2
InChIKeyHYXAHIMOZFNXKN-UHFFFAOYSA-N
XLogP10.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-methoxy-4-methylbenzene;2-chloro-5-methylphenol
CID 68820017
1-chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene
CID 2899624
1-chloro-2-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methylbenzene
CID 2285628
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
1-methoxy-2,4-dimethylbenzene;propane
CID 54037455
1-chloro-2-methoxy-4-[(4-methylphenoxy)methyl]benzene
CID 134244114
3-(2-chloro-5-methylphenoxy)-2-ethyl-2-methylcyclobutan-1-one
CID 66368885
(4-chloro-3-methoxyphenyl)-(2-methoxy-5-methylphenyl)methanone
CID 115781862
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
3-chloro-2-methoxy-6-methyl-9H-carbazole
CID 155477341
1-chloro-2-fluoro-4-methylbenzene;propane
CID 154658085
(2-chloro-5-methylphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7921059

Frequently Asked Questions

What is the IUPAC name of bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane?
The IUPAC name of bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane (CID 158628534) is bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane.
What is the SMILES notation for bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane?
The canonical SMILES for bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane is C=C.CCC.CCC.CCC.COc1cc(C)ccc1Cl.COc1cc(C)ccc1Cl.
What is the InChIKey of bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane?
The InChIKey is HYXAHIMOZFNXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H9ClO.3C3H8.C2H4/c2*1-6-3-4-7(9)8(5-6)10-2;3*1-3-2;1-2/h2*3-5H,1-2H3;3*3H2,1-2H3;1-2H2.
What are the key properties of bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane?
bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane has a molecular weight of 473.57 g/mol, XLogP of 10.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane is sourced from PubChem (CID 158628534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).