1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene

C22H29ClO2 — CID 134310399

IUPAC1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene
SMILESCC[C@@H](C)COc1ccc(Cc2ccc(OC[C@H](Cl)CC)cc2)cc1
InChIInChI=1S/C22H29ClO2/c1-4-17(3)15-24-21-10-6-18(7-11-21)14-19-8-12-22(13-9-19)25-16-20(23)5-2/h6-13,17,20H,4-5,14-16H2,1-3H3/t17-,20-/m1/s1
InChIKeyMCHJRWAQXDRFEZ-YLJYHZDGSA-N
MW360.93 g/mol
LogP6.10
Rot. Bonds10

About 1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene

1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene (PubChem CID 134310399) has the molecular formula C22H29ClO2 and a molecular weight of 360.93 g/mol. Its IUPAC name is 1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene.

Molecular Properties

Compound Name1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene
PubChem CID134310399
Molecular FormulaC22H29ClO2
Molecular Weight360.93 g/mol
Exact Mass360.19
IUPAC Name1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene
SMILESCC[C@@H](C)COc1ccc(Cc2ccc(OC[C@H](Cl)CC)cc2)cc1
InChIInChI=1S/C22H29ClO2/c1-4-17(3)15-24-21-10-6-18(7-11-21)14-19-8-12-22(13-9-19)25-16-20(23)5-2/h6-13,17,20H,4-5,14-16H2,1-3H3/t17-,20-/m1/s1
InChIKeyMCHJRWAQXDRFEZ-YLJYHZDGSA-N
XLogP6.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.93
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene
CID 134310402
1-[(2R)-2-chlorobutoxy]-4-[[4-[(2S)-2-methylbutoxy]phenyl]methyl]benzene
CID 134310401
1-[(2S)-2-chlorobutoxy]-4-[2-[4-[(2S)-2-methylbutoxy]phenyl]propan-2-yl]benzene;1-[(2R)-2-chlorobutoxy]-4-[2-[4-[(2S)-2-methylbutoxy]phenyl]propan-2-yl]benzene;1-[(2S)-2-chlorobutoxy]-4-[2-[4-[(2R)-2-methylbutoxy]phenyl]propan-2-yl]benzene;1-[(2R)-2-chlorobutoxy]-4-[2-[4-[(2R)-2-methylbutoxy]phenyl]propan-2-yl]benzene;1-(2-chlorobutoxy)-4-[2-[4-(2-methylbutoxy)phenyl]propan-2-yl]benzene
CID 161390533
2-[4-(2-methylbutoxy)phenyl]ethanamine
CID 62105840
[4-(2-methylbutoxy)phenyl]methanamine
CID 62105657
4-[(2S)-2-methylbutoxy]phenol
CID 1490310
1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 59871731
1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane
CID 143919870
1-[(2R)-2-methylbutyl]-4-(2-methylpropoxy)benzene
CID 144625021
[4-[(2S)-2-methylbutoxy]phenyl]-(4-nonylphenyl)diazene
CID 88604896
1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene
CID 163837675
1-(chloromethyl)-4-(2-ethylbutoxy)benzene
CID 82928128

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene?
The IUPAC name of 1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene (CID 134310399) is 1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene.
What is the SMILES notation for 1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene?
The canonical SMILES for 1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene is CC[C@@H](C)COc1ccc(Cc2ccc(OC[C@H](Cl)CC)cc2)cc1.
What is the InChIKey of 1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene?
The InChIKey is MCHJRWAQXDRFEZ-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H29ClO2/c1-4-17(3)15-24-21-10-6-18(7-11-21)14-19-8-12-22(13-9-19)25-16-20(23)5-2/h6-13,17,20H,4-5,14-16H2,1-3H3/t17-,20-/m1/s1.
What are the key properties of 1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene?
1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene has a molecular weight of 360.93 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-chlorobutoxy]-4-[[4-[(2R)-2-methylbutoxy]phenyl]methyl]benzene is sourced from PubChem (CID 134310399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).