1-(chloromethyl)-3,5-di(nonoxy)benzene

C25H43ClO2 — CID 69306580

IUPAC1-(chloromethyl)-3,5-di(nonoxy)benzene
SMILESCCCCCCCCCOc1cc(CCl)cc(OCCCCCCCCC)c1
InChIInChI=1S/C25H43ClO2/c1-3-5-7-9-11-13-15-17-27-24-19-23(22-26)20-25(21-24)28-18-16-14-12-10-8-6-4-2/h19-21H,3-18,22H2,1-2H3
InChIKeySECWNNDUPCURBG-UHFFFAOYSA-N
MW411.07 g/mol
LogP8.68
Rot. Bonds19

About 1-(chloromethyl)-3,5-di(nonoxy)benzene

1-(chloromethyl)-3,5-di(nonoxy)benzene (PubChem CID 69306580) has the molecular formula C25H43ClO2 and a molecular weight of 411.07 g/mol. Its IUPAC name is 1-(chloromethyl)-3,5-di(nonoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3,5-di(nonoxy)benzene
PubChem CID69306580
Molecular FormulaC25H43ClO2
Molecular Weight411.07 g/mol
Exact Mass410.30
IUPAC Name1-(chloromethyl)-3,5-di(nonoxy)benzene
SMILESCCCCCCCCCOc1cc(CCl)cc(OCCCCCCCCC)c1
InChIInChI=1S/C25H43ClO2/c1-3-5-7-9-11-13-15-17-27-24-19-23(22-26)20-25(21-24)28-18-16-14-12-10-8-6-4-2/h19-21H,3-18,22H2,1-2H3
InChIKeySECWNNDUPCURBG-UHFFFAOYSA-N
XLogP8.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.07
LogP ≤ 58.68
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-butoxy-3,5-bis(chloromethyl)benzene
CID 89058586
(3,5-dipentoxyphenyl)methanol
CID 121005447
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-diheptoxybenzene
CID 91325989
1-butyl-3,5-di(undecoxy)benzene
CID 173166651
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563
(3-docosoxy-5-methoxyphenyl)methanol
CID 155440608
5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene
CID 43129659
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
[3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane
CID 169256035
1-(chloromethyl)-4-(4-decoxyphenyl)benzene
CID 14794612

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3,5-di(nonoxy)benzene?
The IUPAC name of 1-(chloromethyl)-3,5-di(nonoxy)benzene (CID 69306580) is 1-(chloromethyl)-3,5-di(nonoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-3,5-di(nonoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-3,5-di(nonoxy)benzene is CCCCCCCCCOc1cc(CCl)cc(OCCCCCCCCC)c1.
What is the InChIKey of 1-(chloromethyl)-3,5-di(nonoxy)benzene?
The InChIKey is SECWNNDUPCURBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43ClO2/c1-3-5-7-9-11-13-15-17-27-24-19-23(22-26)20-25(21-24)28-18-16-14-12-10-8-6-4-2/h19-21H,3-18,22H2,1-2H3.
What are the key properties of 1-(chloromethyl)-3,5-di(nonoxy)benzene?
1-(chloromethyl)-3,5-di(nonoxy)benzene has a molecular weight of 411.07 g/mol, XLogP of 8.68, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3,5-di(nonoxy)benzene is sourced from PubChem (CID 69306580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).