1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene

C18H20Cl2O3 — CID 70074323

IUPAC1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene
SMILESCOc1c(CCCl)cccc1Oc1cccc(CCCl)c1OC
InChIInChI=1S/C18H20Cl2O3/c1-21-17-13(9-11-19)5-3-7-15(17)23-16-8-4-6-14(10-12-20)18(16)22-2/h3-8H,9-12H2,1-2H3
InChIKeyHYHYNKFYGOOAOR-UHFFFAOYSA-N
MW355.26 g/mol
LogP5.06
Rot. Bonds8

About 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene

1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene (PubChem CID 70074323) has the molecular formula C18H20Cl2O3 and a molecular weight of 355.26 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene
PubChem CID70074323
Molecular FormulaC18H20Cl2O3
Molecular Weight355.26 g/mol
Exact Mass354.08
IUPAC Name1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene
SMILESCOc1c(CCCl)cccc1Oc1cccc(CCCl)c1OC
InChIInChI=1S/C18H20Cl2O3/c1-21-17-13(9-11-19)5-3-7-15(17)23-16-8-4-6-14(10-12-20)18(16)22-2/h3-8H,9-12H2,1-2H3
InChIKeyHYHYNKFYGOOAOR-UHFFFAOYSA-N
XLogP5.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.26
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-[2-(2,3-dimethoxyphenyl)ethyl]hydroxylamine
CID 83484924
1-(3-chloropropyl)-2-methoxy-3-methylbenzene
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CID 54776109
1,2-dimethoxy-3-prop-2-ynylbenzene
CID 119082494
1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene
CID 118842066
2-[2-methoxy-3-(2-methylphenoxy)phenyl]acetonitrile
CID 20513415
1-(2-azidoethyl)-2,3-dimethoxybenzene
CID 150478771
N-[2-[2-(2,3-dimethoxyphenyl)ethylamino]ethyl]formamide
CID 163403698
1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene
CID 82161429
2-(2,3-dimethoxyphenyl)ethyl-triethoxysilane
CID 90120995
N-[(2-chlorophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;hydrochloride
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CID 139764480

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene?
The IUPAC name of 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene (CID 70074323) is 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene.
What is the SMILES notation for 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene?
The canonical SMILES for 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene is COc1c(CCCl)cccc1Oc1cccc(CCCl)c1OC.
What is the InChIKey of 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene?
The InChIKey is HYHYNKFYGOOAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2O3/c1-21-17-13(9-11-19)5-3-7-15(17)23-16-8-4-6-14(10-12-20)18(16)22-2/h3-8H,9-12H2,1-2H3.
What are the key properties of 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene?
1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene has a molecular weight of 355.26 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene is sourced from PubChem (CID 70074323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).