4-(chloromethyl)-1,2-dioctoxybenzene

C23H39ClO2 — CID 86084009

IUPAC4-(chloromethyl)-1,2-dioctoxybenzene
SMILESCCCCCCCCOc1ccc(CCl)cc1OCCCCCCCC
InChIInChI=1S/C23H39ClO2/c1-3-5-7-9-11-13-17-25-22-16-15-21(20-24)19-23(22)26-18-14-12-10-8-6-4-2/h15-16,19H,3-14,17-18,20H2,1-2H3
InChIKeySMPRBZDBERRLTE-UHFFFAOYSA-N
MW383.02 g/mol
LogP7.90
Rot. Bonds17

About 4-(chloromethyl)-1,2-dioctoxybenzene

4-(chloromethyl)-1,2-dioctoxybenzene (PubChem CID 86084009) has the molecular formula C23H39ClO2 and a molecular weight of 383.02 g/mol. Its IUPAC name is 4-(chloromethyl)-1,2-dioctoxybenzene.

Molecular Properties

Compound Name4-(chloromethyl)-1,2-dioctoxybenzene
PubChem CID86084009
Molecular FormulaC23H39ClO2
Molecular Weight383.02 g/mol
Exact Mass382.26
IUPAC Name4-(chloromethyl)-1,2-dioctoxybenzene
SMILESCCCCCCCCOc1ccc(CCl)cc1OCCCCCCCC
InChIInChI=1S/C23H39ClO2/c1-3-5-7-9-11-13-17-25-22-16-15-21(20-24)19-23(22)26-18-14-12-10-8-6-4-2/h15-16,19H,3-14,17-18,20H2,1-2H3
InChIKeySMPRBZDBERRLTE-UHFFFAOYSA-N
XLogP7.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.02
LogP ≤ 57.90
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

4-(chloromethyl)-2-ethoxy-1-heptoxybenzene
CID 43129653
4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene
CID 58627192
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
[3,4-di(nonoxy)phenyl]methanol
CID 143615493
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
CID 71341806
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
4-(chloromethyl)-1,2-diethoxybenzene
CID 2434831
3-(3,4-didecoxyphenyl)propan-1-amine
CID 170867431
1,2-bis(chloromethyl)-4,5-dioctoxybenzene
CID 139761510
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1,2-dioctoxybenzene?
The IUPAC name of 4-(chloromethyl)-1,2-dioctoxybenzene (CID 86084009) is 4-(chloromethyl)-1,2-dioctoxybenzene.
What is the SMILES notation for 4-(chloromethyl)-1,2-dioctoxybenzene?
The canonical SMILES for 4-(chloromethyl)-1,2-dioctoxybenzene is CCCCCCCCOc1ccc(CCl)cc1OCCCCCCCC.
What is the InChIKey of 4-(chloromethyl)-1,2-dioctoxybenzene?
The InChIKey is SMPRBZDBERRLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39ClO2/c1-3-5-7-9-11-13-17-25-22-16-15-21(20-24)19-23(22)26-18-14-12-10-8-6-4-2/h15-16,19H,3-14,17-18,20H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1,2-dioctoxybenzene?
4-(chloromethyl)-1,2-dioctoxybenzene has a molecular weight of 383.02 g/mol, XLogP of 7.90, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,2-dioctoxybenzene is sourced from PubChem (CID 86084009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).