1-(chloromethyl)-2-heptoxy-4-propoxybenzene

C17H27ClO2 — CID 43472305

IUPAC1-(chloromethyl)-2-heptoxy-4-propoxybenzene
SMILESCCCCCCCOc1cc(OCCC)ccc1CCl
InChIInChI=1S/C17H27ClO2/c1-3-5-6-7-8-12-20-17-13-16(19-11-4-2)10-9-15(17)14-18/h9-10,13H,3-8,11-12,14H2,1-2H3
InChIKeySXFPTAPBPZSVTM-UHFFFAOYSA-N
MW298.85 g/mol
LogP5.56
Rot. Bonds11

About 1-(chloromethyl)-2-heptoxy-4-propoxybenzene

1-(chloromethyl)-2-heptoxy-4-propoxybenzene (PubChem CID 43472305) has the molecular formula C17H27ClO2 and a molecular weight of 298.85 g/mol. Its IUPAC name is 1-(chloromethyl)-2-heptoxy-4-propoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-heptoxy-4-propoxybenzene
PubChem CID43472305
Molecular FormulaC17H27ClO2
Molecular Weight298.85 g/mol
Exact Mass298.17
IUPAC Name1-(chloromethyl)-2-heptoxy-4-propoxybenzene
SMILESCCCCCCCOc1cc(OCCC)ccc1CCl
InChIInChI=1S/C17H27ClO2/c1-3-5-6-7-8-12-20-17-13-16(19-11-4-2)10-9-15(17)14-18/h9-10,13H,3-8,11-12,14H2,1-2H3
InChIKeySXFPTAPBPZSVTM-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-4-methoxybenzene
CID 63534859
(2-octoxy-4-propoxyphenyl)methanamine
CID 43472093
(2,4-dipentoxyphenyl)methanol
CID 54794877
[2,4-di(docosoxy)phenyl]methanamine
CID 66652643
1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene
CID 106453976
1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene
CID 61057924
1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene
CID 63534676
1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene
CID 63534849
(2-butoxy-4-propoxyphenyl)methanamine
CID 43472095
1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490328
4-butoxy-1-prop-2-enyl-2-propoxybenzene
CID 24770089
1,4-bis(chloromethyl)-2,5-dipentoxybenzene
CID 71342783

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-heptoxy-4-propoxybenzene?
The IUPAC name of 1-(chloromethyl)-2-heptoxy-4-propoxybenzene (CID 43472305) is 1-(chloromethyl)-2-heptoxy-4-propoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-2-heptoxy-4-propoxybenzene?
The canonical SMILES for 1-(chloromethyl)-2-heptoxy-4-propoxybenzene is CCCCCCCOc1cc(OCCC)ccc1CCl.
What is the InChIKey of 1-(chloromethyl)-2-heptoxy-4-propoxybenzene?
The InChIKey is SXFPTAPBPZSVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClO2/c1-3-5-6-7-8-12-20-17-13-16(19-11-4-2)10-9-15(17)14-18/h9-10,13H,3-8,11-12,14H2,1-2H3.
What are the key properties of 1-(chloromethyl)-2-heptoxy-4-propoxybenzene?
1-(chloromethyl)-2-heptoxy-4-propoxybenzene 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)-2-heptoxy-4-propoxybenzene is sourced from PubChem (CID 43472305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).