1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene

C19H23ClO2 — CID 18754193

IUPAC1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene
SMILESCC(OCc1ccccc1)c1cccc(OCCCCCl)c1
InChIInChI=1S/C19H23ClO2/c1-16(22-15-17-8-3-2-4-9-17)18-10-7-11-19(14-18)21-13-6-5-12-20/h2-4,7-11,14,16H,5-6,12-13,15H2,1H3
InChIKeyQQAXTVVTPXUREC-UHFFFAOYSA-N
MW318.84 g/mol
LogP5.36
Rot. Bonds9

About 1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene

1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene (PubChem CID 18754193) has the molecular formula C19H23ClO2 and a molecular weight of 318.84 g/mol. Its IUPAC name is 1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene.

Molecular Properties

Compound Name1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene
PubChem CID18754193
Molecular FormulaC19H23ClO2
Molecular Weight318.84 g/mol
Exact Mass318.14
IUPAC Name1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene
SMILESCC(OCc1ccccc1)c1cccc(OCCCCCl)c1
InChIInChI=1S/C19H23ClO2/c1-16(22-15-17-8-3-2-4-9-17)18-10-7-11-19(14-18)21-13-6-5-12-20/h2-4,7-11,14,16H,5-6,12-13,15H2,1H3
InChIKeyQQAXTVVTPXUREC-UHFFFAOYSA-N
XLogP5.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.84
LogP ≤ 55.36
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

(1R)-1-[3-(4-phenylbutoxy)phenyl]ethanamine
CID 104893811
N-methyl-1-[3-(3-phenoxypropoxy)phenyl]ethanamine
CID 62936434
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
(1R)-1-[3-(2-phenoxyethoxy)phenyl]ethanol
CID 63365536
1-[3-(phenylmethoxymethoxy)phenyl]ethanol
CID 102939820
1-[3-(2-phenylmethoxyethoxy)phenyl]propan-1-ol
CID 175772542
1,3-dichloropropan-2-yloxymethylbenzene
CID 5155009
1-methyl-4-(1-phenylmethoxyethyl)benzene
CID 135034119
1-(5-chloropentoxy)-3-ethoxybenzene
CID 62338455
1-(5-phenylmethoxypentoxy)-3-propoxybenzene
CID 69097457

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene?
The IUPAC name of 1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene (CID 18754193) is 1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene.
What is the SMILES notation for 1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene?
The canonical SMILES for 1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene is CC(OCc1ccccc1)c1cccc(OCCCCCl)c1.
What is the InChIKey of 1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene?
The InChIKey is QQAXTVVTPXUREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO2/c1-16(22-15-17-8-3-2-4-9-17)18-10-7-11-19(14-18)21-13-6-5-12-20/h2-4,7-11,14,16H,5-6,12-13,15H2,1H3.
What are the key properties of 1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene?
1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene has a molecular weight of 318.84 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutoxy)-3-(1-phenylmethoxyethyl)benzene is sourced from PubChem (CID 18754193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).