1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

C25H27ClO3 — CID 3067210

IUPAC1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OCCCl)cc1
InChIInChI=1S/C25H27ClO3/c1-25(2,21-11-13-22(14-12-21)28-16-15-26)19-27-18-20-7-6-10-24(17-20)29-23-8-4-3-5-9-23/h3-14,17H,15-16,18-19H2,1-2H3
InChIKeyVMOHIUBVJGXDRY-UHFFFAOYSA-N
MW410.94 g/mol
LogP6.59
Rot. Bonds10

About 1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (PubChem CID 3067210) has the molecular formula C25H27ClO3 and a molecular weight of 410.94 g/mol. Its IUPAC name is 1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
PubChem CID3067210
Molecular FormulaC25H27ClO3
Molecular Weight410.94 g/mol
Exact Mass410.16
IUPAC Name1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OCCCl)cc1
InChIInChI=1S/C25H27ClO3/c1-25(2,21-11-13-22(14-12-21)28-16-15-26)19-27-18-20-7-6-10-24(17-20)29-23-8-4-3-5-9-23/h3-14,17H,15-16,18-19H2,1-2H3
InChIKeyVMOHIUBVJGXDRY-UHFFFAOYSA-N
XLogP6.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.94
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The IUPAC name of 1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (CID 3067210) is 1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.
What is the SMILES notation for 1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The canonical SMILES for 1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OCCCl)cc1.
What is the InChIKey of 1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The InChIKey is VMOHIUBVJGXDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClO3/c1-25(2,21-11-13-22(14-12-21)28-16-15-26)19-27-18-20-7-6-10-24(17-20)29-23-8-4-3-5-9-23/h3-14,17H,15-16,18-19H2,1-2H3.
What are the key properties of 1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene has a molecular weight of 410.94 g/mol, XLogP of 6.59, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is sourced from PubChem (CID 3067210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).