1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene

C24H40Cl2O2 — CID 20769170

IUPAC1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene
SMILES[2H]c1c(CCl)c(OCCCCCCCC)cc(CCl)c1OCCCCCCCC
InChIInChI=1S/C24H40Cl2O2/c1-3-5-7-9-11-13-15-27-23-17-22(20-26)24(18-21(23)19-25)28-16-14-12-10-8-6-4-2/h17-18H,3-16,19-20H2,1-2H3/i17D
InChIKeyMPZDRVMBDAPSSQ-OKWSDYJOSA-N
MW432.49 g/mol
LogP8.64
Rot. Bonds18

About 1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene

1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene (PubChem CID 20769170) has the molecular formula C24H40Cl2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene.

Molecular Properties

Compound Name1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene
PubChem CID20769170
Molecular FormulaC24H40Cl2O2
Molecular Weight432.49 g/mol
Exact Mass431.25
IUPAC Name1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene
SMILES[2H]c1c(CCl)c(OCCCCCCCC)cc(CCl)c1OCCCCCCCC
InChIInChI=1S/C24H40Cl2O2/c1-3-5-7-9-11-13-15-27-23-17-22(20-26)24(18-21(23)19-25)28-16-14-12-10-8-6-4-2/h17-18H,3-16,19-20H2,1-2H3/i17D
InChIKeyMPZDRVMBDAPSSQ-OKWSDYJOSA-N
XLogP8.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 58.64
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'}

Analyze 1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene 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

1,4-bis(chloromethyl)-2,5-dipentoxybenzene
CID 71342783
1,2-bis(chloromethyl)-4,5-dioctoxybenzene
CID 139761510
2-(chloromethyl)-1-hexoxy-4-methylbenzene
CID 63535574
1-(chloromethyl)-2-decoxy-4-methoxybenzene
CID 63534859
1-(chloromethyl)-2-heptoxy-4-propoxybenzene
CID 43472305
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
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
1,2-bis(bromomethyl)-4,5-dipentoxybenzene
CID 141467744

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene?
The IUPAC name of 1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene (CID 20769170) is 1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene.
What is the SMILES notation for 1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene?
The canonical SMILES for 1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene is [2H]c1c(CCl)c(OCCCCCCCC)cc(CCl)c1OCCCCCCCC.
What is the InChIKey of 1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene?
The InChIKey is MPZDRVMBDAPSSQ-OKWSDYJOSA-N. The full InChI is InChI=1S/C24H40Cl2O2/c1-3-5-7-9-11-13-15-27-23-17-22(20-26)24(18-21(23)19-25)28-16-14-12-10-8-6-4-2/h17-18H,3-16,19-20H2,1-2H3/i17D.
What are the key properties of 1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene?
1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene has a molecular weight of 432.49 g/mol, XLogP of 8.64, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(chloromethyl)-3-deuterio-2,5-dioctoxybenzene is sourced from PubChem (CID 20769170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).