4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene

C17H27ClO3 — CID 59099854

IUPAC4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene
SMILESCOCCOCc1cc(C[C@@H](CCl)C(C)C)ccc1OC
InChIInChI=1S/C17H27ClO3/c1-13(2)15(11-18)9-14-5-6-17(20-4)16(10-14)12-21-8-7-19-3/h5-6,10,13,15H,7-9,11-12H2,1-4H3/t15-/m0/s1
InChIKeyXYVVTFYRWVRGEY-HNNXBMFYSA-N
MW314.85 g/mol
LogP3.91
Rot. Bonds10

About 4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene

4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene (PubChem CID 59099854) has the molecular formula C17H27ClO3 and a molecular weight of 314.85 g/mol. Its IUPAC name is 4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene.

Molecular Properties

Compound Name4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene
PubChem CID59099854
Molecular FormulaC17H27ClO3
Molecular Weight314.85 g/mol
Exact Mass314.16
IUPAC Name4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene
SMILESCOCCOCc1cc(C[C@@H](CCl)C(C)C)ccc1OC
InChIInChI=1S/C17H27ClO3/c1-13(2)15(11-18)9-14-5-6-17(20-4)16(10-14)12-21-8-7-19-3/h5-6,10,13,15H,7-9,11-12H2,1-4H3/t15-/m0/s1
InChIKeyXYVVTFYRWVRGEY-HNNXBMFYSA-N
XLogP3.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.85
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)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

(2S,7R)-7-[[4-methoxy-3-(2-methoxyethoxymethyl)phenyl]methyl]-N,N,8-trimethyl-2-propan-2-ylnon-4-enamide
CID 91532213
4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene
CID 66035218
[3-(2-ethoxyethoxymethyl)-4-methoxyphenyl]methanol
CID 62019338
[2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methanamine
CID 103401488
1-[4-methoxy-3-(3-methoxypropoxymethyl)phenyl]-N-methylmethanamine
CID 62018577
4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene
CID 11325823
2-[2-[2-[2-[(2,5-dimethoxyphenyl)methoxy]ethoxy]ethoxy]ethoxymethyl]-1,4-dimethoxybenzene
CID 15109386
4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene
CID 71174916
1-[4-methoxy-3-(3-methoxypropoxymethyl)phenyl]ethanamine
CID 54936626
4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene
CID 64666940
[4-methoxy-3-(propan-2-yloxymethyl)phenyl]methanol
CID 62019697
3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 112509599

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene?
The IUPAC name of 4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene (CID 59099854) is 4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene.
What is the SMILES notation for 4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene?
The canonical SMILES for 4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene is COCCOCc1cc(C[C@@H](CCl)C(C)C)ccc1OC.
What is the InChIKey of 4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene?
The InChIKey is XYVVTFYRWVRGEY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27ClO3/c1-13(2)15(11-18)9-14-5-6-17(20-4)16(10-14)12-21-8-7-19-3/h5-6,10,13,15H,7-9,11-12H2,1-4H3/t15-/m0/s1.
What are the key properties of 4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene?
4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene has a molecular weight of 314.85 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene is sourced from PubChem (CID 59099854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).