1-(chloromethyl)-2-(4-propoxyphenoxy)benzene

C16H17ClO2 — CID 28971293

IUPAC1-(chloromethyl)-2-(4-propoxyphenoxy)benzene
SMILESCCCOc1ccc(Oc2ccccc2CCl)cc1
InChIInChI=1S/C16H17ClO2/c1-2-11-18-14-7-9-15(10-8-14)19-16-6-4-3-5-13(16)12-17/h3-10H,2,11-12H2,1H3
InChIKeyMBSQHVHBWXWXCF-UHFFFAOYSA-N
MW276.76 g/mol
LogP5.01
Rot. Bonds6

About 1-(chloromethyl)-2-(4-propoxyphenoxy)benzene

1-(chloromethyl)-2-(4-propoxyphenoxy)benzene (PubChem CID 28971293) has the molecular formula C16H17ClO2 and a molecular weight of 276.76 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(4-propoxyphenoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(4-propoxyphenoxy)benzene
PubChem CID28971293
Molecular FormulaC16H17ClO2
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Name1-(chloromethyl)-2-(4-propoxyphenoxy)benzene
SMILESCCCOc1ccc(Oc2ccccc2CCl)cc1
InChIInChI=1S/C16H17ClO2/c1-2-11-18-14-7-9-15(10-8-14)19-16-6-4-3-5-13(16)12-17/h3-10H,2,11-12H2,1H3
InChIKeyMBSQHVHBWXWXCF-UHFFFAOYSA-N
XLogP5.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.76
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-propoxyphenoxy)phenyl]propan-2-amine
CID 63815038
1-chloro-4-[2-(chloromethyl)phenoxy]benzene;ethane
CID 143444717
1-(chloromethyl)-2-methyl-4-(2-propoxyphenoxy)benzene
CID 63566952
1,3-bis[2-(chloromethyl)phenoxy]benzene
CID 19038526
[5-fluoro-2-(4-propoxyphenoxy)phenyl]methanol
CID 43313473
1-chloro-4-(2-ethylphenoxy)benzene
CID 59800197
5-(chloromethyl)-4-methyl-2-(4-propoxyphenoxy)pyrimidine
CID 83184425
2-chloro-6-(4-propoxyphenoxy)benzonitrile
CID 63512370
1-(chloromethyl)-2-heptoxy-4-propoxybenzene
CID 43472305
CID 161224902
CID 161224902
azane;propoxybenzene
CID 66667480
2-[5-fluoro-2-(4-propoxyphenoxy)phenyl]ethanamine
CID 63815036

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-(4-propoxyphenoxy)benzene?
The IUPAC name of 1-(chloromethyl)-2-(4-propoxyphenoxy)benzene (CID 28971293) is 1-(chloromethyl)-2-(4-propoxyphenoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-2-(4-propoxyphenoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-2-(4-propoxyphenoxy)benzene is CCCOc1ccc(Oc2ccccc2CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-2-(4-propoxyphenoxy)benzene?
The InChIKey is MBSQHVHBWXWXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2/c1-2-11-18-14-7-9-15(10-8-14)19-16-6-4-3-5-13(16)12-17/h3-10H,2,11-12H2,1H3.
What are the key properties of 1-(chloromethyl)-2-(4-propoxyphenoxy)benzene?
1-(chloromethyl)-2-(4-propoxyphenoxy)benzene has a molecular weight of 276.76 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(4-propoxyphenoxy)benzene is sourced from PubChem (CID 28971293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).