1-(chloromethyl)-3-methoxy-2-nonoxybenzene

C17H27ClO2 — CID 43471649

IUPAC1-(chloromethyl)-3-methoxy-2-nonoxybenzene
SMILESCCCCCCCCCOc1c(CCl)cccc1OC
InChIInChI=1S/C17H27ClO2/c1-3-4-5-6-7-8-9-13-20-17-15(14-18)11-10-12-16(17)19-2/h10-12H,3-9,13-14H2,1-2H3
InChIKeyNSGLKYXLVUCBRU-UHFFFAOYSA-N
MW298.85 g/mol
LogP5.56
Rot. Bonds11

About 1-(chloromethyl)-3-methoxy-2-nonoxybenzene

1-(chloromethyl)-3-methoxy-2-nonoxybenzene (PubChem CID 43471649) has the molecular formula C17H27ClO2 and a molecular weight of 298.85 g/mol. Its IUPAC name is 1-(chloromethyl)-3-methoxy-2-nonoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-methoxy-2-nonoxybenzene
PubChem CID43471649
Molecular FormulaC17H27ClO2
Molecular Weight298.85 g/mol
Exact Mass298.17
IUPAC Name1-(chloromethyl)-3-methoxy-2-nonoxybenzene
SMILESCCCCCCCCCOc1c(CCl)cccc1OC
InChIInChI=1S/C17H27ClO2/c1-3-4-5-6-7-8-9-13-20-17-15(14-18)11-10-12-16(17)19-2/h10-12H,3-9,13-14H2,1-2H3
InChIKeyNSGLKYXLVUCBRU-UHFFFAOYSA-N
XLogP5.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.85
LogP ≤ 55.56
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)-2-decoxy-3-methoxybenzene
CID 63535867
(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)-3-methoxy-2-nonoxybenzene?
The IUPAC name of 1-(chloromethyl)-3-methoxy-2-nonoxybenzene (CID 43471649) is 1-(chloromethyl)-3-methoxy-2-nonoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-3-methoxy-2-nonoxybenzene?
The canonical SMILES for 1-(chloromethyl)-3-methoxy-2-nonoxybenzene is CCCCCCCCCOc1c(CCl)cccc1OC.
What is the InChIKey of 1-(chloromethyl)-3-methoxy-2-nonoxybenzene?
The InChIKey is NSGLKYXLVUCBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClO2/c1-3-4-5-6-7-8-9-13-20-17-15(14-18)11-10-12-16(17)19-2/h10-12H,3-9,13-14H2,1-2H3.
What are the key properties of 1-(chloromethyl)-3-methoxy-2-nonoxybenzene?
1-(chloromethyl)-3-methoxy-2-nonoxybenzene has a molecular weight of 298.85 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-methoxy-2-nonoxybenzene is sourced from PubChem (CID 43471649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).