1-(chloromethyl)-4-octadecoxybenzene

C25H43ClO — CID 11463563

IUPAC1-(chloromethyl)-4-octadecoxybenzene
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(CCl)cc1
InChIInChI=1S/C25H43ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25-20-18-24(23-26)19-21-25/h18-21H,2-17,22-23H2,1H3
InChIKeyNIDIRNCGJPDFDE-UHFFFAOYSA-N
MW395.07 g/mol
LogP9.07
Rot. Bonds19

About 1-(chloromethyl)-4-octadecoxybenzene

1-(chloromethyl)-4-octadecoxybenzene (PubChem CID 11463563) has the molecular formula C25H43ClO and a molecular weight of 395.07 g/mol. Its IUPAC name is 1-(chloromethyl)-4-octadecoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-octadecoxybenzene
PubChem CID11463563
Molecular FormulaC25H43ClO
Molecular Weight395.07 g/mol
Exact Mass394.30
IUPAC Name1-(chloromethyl)-4-octadecoxybenzene
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(CCl)cc1
InChIInChI=1S/C25H43ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25-20-18-24(23-26)19-21-25/h18-21H,2-17,22-23H2,1H3
InChIKeyNIDIRNCGJPDFDE-UHFFFAOYSA-N
XLogP9.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.07
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-4-(4-decoxyphenyl)benzene
CID 14794612
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-(2-butoxyethoxy)-4-(chloromethyl)benzene
CID 29003978
1,4-dipentoxybenzene
CID 18314717
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene
CID 58627192
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
(4-decoxyphenyl)methanamine
CID 55187501
[4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate
CID 129279118

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-octadecoxybenzene?
The IUPAC name of 1-(chloromethyl)-4-octadecoxybenzene (CID 11463563) is 1-(chloromethyl)-4-octadecoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-4-octadecoxybenzene?
The canonical SMILES for 1-(chloromethyl)-4-octadecoxybenzene is CCCCCCCCCCCCCCCCCCOc1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-octadecoxybenzene?
The InChIKey is NIDIRNCGJPDFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25-20-18-24(23-26)19-21-25/h18-21H,2-17,22-23H2,1H3.
What are the key properties of 1-(chloromethyl)-4-octadecoxybenzene?
1-(chloromethyl)-4-octadecoxybenzene has a molecular weight of 395.07 g/mol, XLogP of 9.07, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-octadecoxybenzene is sourced from PubChem (CID 11463563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).