1-(chloromethyl)-2-decoxy-3-methoxybenzene

C18H29ClO2 — CID 63535867

IUPAC1-(chloromethyl)-2-decoxy-3-methoxybenzene
SMILESCCCCCCCCCCOc1c(CCl)cccc1OC
InChIInChI=1S/C18H29ClO2/c1-3-4-5-6-7-8-9-10-14-21-18-16(15-19)12-11-13-17(18)20-2/h11-13H,3-10,14-15H2,1-2H3
InChIKeyQHUULLGULASEJR-UHFFFAOYSA-N
MW312.88 g/mol
LogP5.95
Rot. Bonds12

About 1-(chloromethyl)-2-decoxy-3-methoxybenzene

1-(chloromethyl)-2-decoxy-3-methoxybenzene (PubChem CID 63535867) has the molecular formula C18H29ClO2 and a molecular weight of 312.88 g/mol. Its IUPAC name is 1-(chloromethyl)-2-decoxy-3-methoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-decoxy-3-methoxybenzene
PubChem CID63535867
Molecular FormulaC18H29ClO2
Molecular Weight312.88 g/mol
Exact Mass312.19
IUPAC Name1-(chloromethyl)-2-decoxy-3-methoxybenzene
SMILESCCCCCCCCCCOc1c(CCl)cccc1OC
InChIInChI=1S/C18H29ClO2/c1-3-4-5-6-7-8-9-10-14-21-18-16(15-19)12-11-13-17(18)20-2/h11-13H,3-10,14-15H2,1-2H3
InChIKeyQHUULLGULASEJR-UHFFFAOYSA-N
XLogP5.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.88
LogP ≤ 55.95
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-(chloromethyl)-3-methoxy-2-nonoxybenzene
CID 43471649
(3-methoxy-2-nonoxyphenyl)methanol
CID 43471510
1-(bromomethyl)-2-decoxy-3-methoxybenzene
CID 63536547
1-(chloromethyl)-2-(2-fluoroethoxy)-3-methoxybenzene
CID 80695590
1-chloro-3-(chloromethyl)-2-nonoxybenzene
CID 112613503
N-[(3-methoxy-2-octoxyphenyl)methyl]propan-1-amine
CID 54804925
N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
1-(chloromethyl)-3-fluoro-2-nonoxybenzene
CID 112613670
1-(chloromethyl)-3-fluoro-2-octoxybenzene
CID 112613575
2-dodecoxy-1-methoxy-3-propoxybenzene
CID 142743634
N-[(3-methoxy-2-pentoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847865
1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene
CID 54957914

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-decoxy-3-methoxybenzene?
The IUPAC name of 1-(chloromethyl)-2-decoxy-3-methoxybenzene (CID 63535867) is 1-(chloromethyl)-2-decoxy-3-methoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-2-decoxy-3-methoxybenzene?
The canonical SMILES for 1-(chloromethyl)-2-decoxy-3-methoxybenzene is CCCCCCCCCCOc1c(CCl)cccc1OC.
What is the InChIKey of 1-(chloromethyl)-2-decoxy-3-methoxybenzene?
The InChIKey is QHUULLGULASEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClO2/c1-3-4-5-6-7-8-9-10-14-21-18-16(15-19)12-11-13-17(18)20-2/h11-13H,3-10,14-15H2,1-2H3.
What are the key properties of 1-(chloromethyl)-2-decoxy-3-methoxybenzene?
1-(chloromethyl)-2-decoxy-3-methoxybenzene has a molecular weight of 312.88 g/mol, XLogP of 5.95, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-decoxy-3-methoxybenzene is sourced from PubChem (CID 63535867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).