1,4-bis(chloromethyl)-2,5-dipentoxybenzene

C18H28Cl2O2 — CID 71342783

IUPAC1,4-bis(chloromethyl)-2,5-dipentoxybenzene
SMILESCCCCCOc1cc(CCl)c(OCCCCC)cc1CCl
InChIInChI=1S/C18H28Cl2O2/c1-3-5-7-9-21-17-11-16(14-20)18(12-15(17)13-19)22-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3
InChIKeyUSXABPDRFAXDBG-UHFFFAOYSA-N
MW347.33 g/mol
LogP6.30
Rot. Bonds12

About 1,4-bis(chloromethyl)-2,5-dipentoxybenzene

1,4-bis(chloromethyl)-2,5-dipentoxybenzene (PubChem CID 71342783) has the molecular formula C18H28Cl2O2 and a molecular weight of 347.33 g/mol. Its IUPAC name is 1,4-bis(chloromethyl)-2,5-dipentoxybenzene.

Molecular Properties

Compound Name1,4-bis(chloromethyl)-2,5-dipentoxybenzene
PubChem CID71342783
Molecular FormulaC18H28Cl2O2
Molecular Weight347.33 g/mol
Exact Mass346.15
IUPAC Name1,4-bis(chloromethyl)-2,5-dipentoxybenzene
SMILESCCCCCOc1cc(CCl)c(OCCCCC)cc1CCl
InChIInChI=1S/C18H28Cl2O2/c1-3-5-7-9-21-17-11-16(14-20)18(12-15(17)13-19)22-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3
InChIKeyUSXABPDRFAXDBG-UHFFFAOYSA-N
XLogP6.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.33
LogP ≤ 56.30
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

1,2-bis(chloromethyl)-4,5-dioctoxybenzene
CID 139761510
1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene
CID 20769170
2-(chloromethyl)-1-hexoxy-4-methylbenzene
CID 63535574
1-(chloromethyl)-2-heptoxy-4-propoxybenzene
CID 43472305
1-(chloromethyl)-2-decoxy-4-methoxybenzene
CID 63534859
1,2-bis(bromomethyl)-4,5-dipentoxybenzene
CID 141467744
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
[4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium
CID 88515792
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene
CID 134896794
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(chloromethyl)-2,5-dipentoxybenzene?
The IUPAC name of 1,4-bis(chloromethyl)-2,5-dipentoxybenzene (CID 71342783) is 1,4-bis(chloromethyl)-2,5-dipentoxybenzene.
What is the SMILES notation for 1,4-bis(chloromethyl)-2,5-dipentoxybenzene?
The canonical SMILES for 1,4-bis(chloromethyl)-2,5-dipentoxybenzene is CCCCCOc1cc(CCl)c(OCCCCC)cc1CCl.
What is the InChIKey of 1,4-bis(chloromethyl)-2,5-dipentoxybenzene?
The InChIKey is USXABPDRFAXDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl2O2/c1-3-5-7-9-21-17-11-16(14-20)18(12-15(17)13-19)22-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3.
What are the key properties of 1,4-bis(chloromethyl)-2,5-dipentoxybenzene?
1,4-bis(chloromethyl)-2,5-dipentoxybenzene has a molecular weight of 347.33 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(chloromethyl)-2,5-dipentoxybenzene is sourced from PubChem (CID 71342783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).