1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene

C15H22Cl2O2 — CID 134896794

IUPAC1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene
SMILESCOc1cc(CCl)c(OCCCC(C)C)cc1CCl
InChIInChI=1S/C15H22Cl2O2/c1-11(2)5-4-6-19-15-8-12(9-16)14(18-3)7-13(15)10-17/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyQVYLXCLQONWPLW-UHFFFAOYSA-N
MW305.25 g/mol
LogP4.99
Rot. Bonds8

About 1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene

1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene (PubChem CID 134896794) has the molecular formula C15H22Cl2O2 and a molecular weight of 305.25 g/mol. Its IUPAC name is 1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene.

Molecular Properties

Compound Name1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene
PubChem CID134896794
Molecular FormulaC15H22Cl2O2
Molecular Weight305.25 g/mol
Exact Mass304.10
IUPAC Name1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene
SMILESCOc1cc(CCl)c(OCCCC(C)C)cc1CCl
InChIInChI=1S/C15H22Cl2O2/c1-11(2)5-4-6-19-15-8-12(9-16)14(18-3)7-13(15)10-17/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyQVYLXCLQONWPLW-UHFFFAOYSA-N
XLogP4.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 54.99
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-(chloromethyl)-2-(4-methylpentoxy)benzene
CID 29004036
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
1,4-bis(chloromethyl)-2,5-dipentoxybenzene
CID 71342783
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951
1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
CID 156841575
4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene
CID 63534668
1-[4-methoxy-3-(4-methylpentoxy)phenyl]-N-methylmethanamine
CID 83152802
1-(3-chloropropoxymethyl)-4,5-difluoro-2-methoxybenzene
CID 18755417
1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride
CID 11261190
1-(chloromethyl)-5-(3,7-dimethoxyoctoxy)-2-methoxy-4-(octylsulfinylmethyl)benzene
CID 11306921
1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene
CID 82645011
1-methoxy-2-(3-methylbutoxymethyl)benzene
CID 91710990

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene?
The IUPAC name of 1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene (CID 134896794) is 1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene.
What is the SMILES notation for 1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene?
The canonical SMILES for 1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene is COc1cc(CCl)c(OCCCC(C)C)cc1CCl.
What is the InChIKey of 1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene?
The InChIKey is QVYLXCLQONWPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2O2/c1-11(2)5-4-6-19-15-8-12(9-16)14(18-3)7-13(15)10-17/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of 1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene?
1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene has a molecular weight of 305.25 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene is sourced from PubChem (CID 134896794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).