acetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene

C30H34ClFO3 — CID 159057155

IUPACacetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene
SMILESCC=O.CCCc1ccc(OC2CCC(OCc3ccccc3Cl)CC2)cc1-c1cccc(F)c1
InChIInChI=1S/C28H30ClFO2.C2H4O/c1-2-6-20-11-12-26(18-27(20)21-8-5-9-23(30)17-21)32-25-15-13-24(14-16-25)31-19-22-7-3-4-10-28(22)29;1-2-3/h3-5,7-12,17-18,24-25H,2,6,13-16,19H2,1H3;2H,1H3
InChIKeyJXZPXGBWIUEKED-UHFFFAOYSA-N
MW497.05 g/mol
LogP8.21
Rot. Bonds8

About acetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene

acetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene (PubChem CID 159057155) has the molecular formula C30H34ClFO3 and a molecular weight of 497.05 g/mol. Its IUPAC name is acetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene.

Molecular Properties

Compound Nameacetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene
PubChem CID159057155
Molecular FormulaC30H34ClFO3
Molecular Weight497.05 g/mol
Exact Mass496.22
IUPAC Nameacetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene
SMILESCC=O.CCCc1ccc(OC2CCC(OCc3ccccc3Cl)CC2)cc1-c1cccc(F)c1
InChIInChI=1S/C28H30ClFO2.C2H4O/c1-2-6-20-11-12-26(18-27(20)21-8-5-9-23(30)17-21)32-25-15-13-24(14-16-25)31-19-22-7-3-4-10-28(22)29;1-2-3/h3-5,7-12,17-18,24-25H,2,6,13-16,19H2,1H3;2H,1H3
InChIKeyJXZPXGBWIUEKED-UHFFFAOYSA-N
XLogP8.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.05
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene?
The IUPAC name of acetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene (CID 159057155) is acetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene.
What is the SMILES notation for acetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene?
The canonical SMILES for acetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene is CC=O.CCCc1ccc(OC2CCC(OCc3ccccc3Cl)CC2)cc1-c1cccc(F)c1.
What is the InChIKey of acetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene?
The InChIKey is JXZPXGBWIUEKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFO2.C2H4O/c1-2-6-20-11-12-26(18-27(20)21-8-5-9-23(30)17-21)32-25-15-13-24(14-16-25)31-19-22-7-3-4-10-28(22)29;1-2-3/h3-5,7-12,17-18,24-25H,2,6,13-16,19H2,1H3;2H,1H3.
What are the key properties of acetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene?
acetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene has a molecular weight of 497.05 g/mol, XLogP of 8.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene is sourced from PubChem (CID 159057155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).