4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene

C21H27ClO2 — CID 142193232

IUPAC4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene
SMILESCCC(C)Cc1cccc(OCCCOc2ccc(Cl)cc2C)c1
InChIInChI=1S/C21H27ClO2/c1-4-16(2)13-18-7-5-8-20(15-18)23-11-6-12-24-21-10-9-19(22)14-17(21)3/h5,7-10,14-16H,4,6,11-13H2,1-3H3
InChIKeyDQBTUVNJVZNKHO-UHFFFAOYSA-N
MW346.90 g/mol
LogP6.08
Rot. Bonds9

About 4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene

4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene (PubChem CID 142193232) has the molecular formula C21H27ClO2 and a molecular weight of 346.90 g/mol. Its IUPAC name is 4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene.

Molecular Properties

Compound Name4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene
PubChem CID142193232
Molecular FormulaC21H27ClO2
Molecular Weight346.90 g/mol
Exact Mass346.17
IUPAC Name4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene
SMILESCCC(C)Cc1cccc(OCCCOc2ccc(Cl)cc2C)c1
InChIInChI=1S/C21H27ClO2/c1-4-16(2)13-18-7-5-8-20(15-18)23-11-6-12-24-21-10-9-19(22)14-17(21)3/h5,7-10,14-16H,4,6,11-13H2,1-3H3
InChIKeyDQBTUVNJVZNKHO-UHFFFAOYSA-N
XLogP6.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.90
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine
CID 43531205
10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
CID 59600109
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane
CID 161096653
[3-[3-(2,4-dichlorophenoxy)propoxy]phenyl]methanamine
CID 43531172
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
1-(2-methylbutyl)-3-phenoxybenzene
CID 54097168
1,3-bis[(2S)-2-methylbutyl]benzene
CID 102208674
3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine
CID 82353373
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
2-[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]ethanamine
CID 22687843
1-chloro-3-(2-methylbutoxy)benzene
CID 64764370

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene?
The IUPAC name of 4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene (CID 142193232) is 4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene.
What is the SMILES notation for 4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene?
The canonical SMILES for 4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene is CCC(C)Cc1cccc(OCCCOc2ccc(Cl)cc2C)c1.
What is the InChIKey of 4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene?
The InChIKey is DQBTUVNJVZNKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO2/c1-4-16(2)13-18-7-5-8-20(15-18)23-11-6-12-24-21-10-9-19(22)14-17(21)3/h5,7-10,14-16H,4,6,11-13H2,1-3H3.
What are the key properties of 4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene?
4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene has a molecular weight of 346.90 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene is sourced from PubChem (CID 142193232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).