1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene

C22H28Cl2O2 — CID 139954468

IUPAC1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene
SMILESClCCCCOCc1cccc(-c2cccc(COCCCCCl)c2)c1
InChIInChI=1S/C22H28Cl2O2/c23-11-1-3-13-25-17-19-7-5-9-21(15-19)22-10-6-8-20(16-22)18-26-14-4-2-12-24/h5-10,15-16H,1-4,11-14,17-18H2
InChIKeyVNVBQBNPNXQVGU-UHFFFAOYSA-N
MW395.37 g/mol
LogP6.42
Rot. Bonds13

About 1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene

1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene (PubChem CID 139954468) has the molecular formula C22H28Cl2O2 and a molecular weight of 395.37 g/mol. Its IUPAC name is 1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene
PubChem CID139954468
Molecular FormulaC22H28Cl2O2
Molecular Weight395.37 g/mol
Exact Mass394.15
IUPAC Name1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene
SMILESClCCCCOCc1cccc(-c2cccc(COCCCCCl)c2)c1
InChIInChI=1S/C22H28Cl2O2/c23-11-1-3-13-25-17-19-7-5-9-21(15-19)22-10-6-8-20(16-22)18-26-14-4-2-12-24/h5-10,15-16H,1-4,11-14,17-18H2
InChIKeyVNVBQBNPNXQVGU-UHFFFAOYSA-N
XLogP6.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.37
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(3-chloropropoxymethyl)benzene
CID 82828412
5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139956007
N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine
CID 139955843
1-iodo-3-[10-[(3-iodophenyl)methoxy]decoxymethyl]benzene
CID 101169604
N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine
CID 139954217
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
chloro-[3-[[3-[3-[chloro(dimethyl)silyl]propoxymethyl]phenyl]methoxy]propyl]-dimethylsilane
CID 90027286
1-bromo-3-(5-bromopentoxymethyl)benzene
CID 82828091
1-(hexoxymethyl)-3-methylbenzene
CID 91805813
4-[(3-bromophenyl)methoxy]butane-1-thiol
CID 82826547
1,3-bis(2-iodoethoxymethyl)benzene
CID 139952966
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene?
The IUPAC name of 1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene (CID 139954468) is 1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene.
What is the SMILES notation for 1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene?
The canonical SMILES for 1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene is ClCCCCOCc1cccc(-c2cccc(COCCCCCl)c2)c1.
What is the InChIKey of 1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene?
The InChIKey is VNVBQBNPNXQVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2O2/c23-11-1-3-13-25-17-19-7-5-9-21(15-19)22-10-6-8-20(16-22)18-26-14-4-2-12-24/h5-10,15-16H,1-4,11-14,17-18H2.
What are the key properties of 1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene?
1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene has a molecular weight of 395.37 g/mol, XLogP of 6.42, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutoxymethyl)-3-[3-(4-chlorobutoxymethyl)phenyl]benzene is sourced from PubChem (CID 139954468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).