bis[4-(4-hexylphenoxy)phenyl]methanone

C37H42O3 — CID 139804555

IUPACbis[4-(4-hexylphenoxy)phenyl]methanone
SMILESCCCCCCc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(CCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H42O3/c1-3-5-7-9-11-29-13-21-33(22-14-29)39-35-25-17-31(18-26-35)37(38)32-19-27-36(28-20-32)40-34-23-15-30(16-24-34)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3
InChIKeyHJOLTYMJHOYCEL-UHFFFAOYSA-N
MW534.74 g/mol
LogP10.75
Rot. Bonds16

About bis[4-(4-hexylphenoxy)phenyl]methanone

bis[4-(4-hexylphenoxy)phenyl]methanone (PubChem CID 139804555) has the molecular formula C37H42O3 and a molecular weight of 534.74 g/mol. Its IUPAC name is bis[4-(4-hexylphenoxy)phenyl]methanone.

Molecular Properties

Compound Namebis[4-(4-hexylphenoxy)phenyl]methanone
PubChem CID139804555
Molecular FormulaC37H42O3
Molecular Weight534.74 g/mol
Exact Mass534.31
IUPAC Namebis[4-(4-hexylphenoxy)phenyl]methanone
SMILESCCCCCCc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(CCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H42O3/c1-3-5-7-9-11-29-13-21-33(22-14-29)39-35-25-17-31(18-26-35)37(38)32-19-27-36(28-20-32)40-34-23-15-30(16-24-34)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3
InChIKeyHJOLTYMJHOYCEL-UHFFFAOYSA-N
XLogP10.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
4-(4-dodecylphenoxy)phenol
CID 134258509
(4-decylphenyl) acetate
CID 57064765
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
1-nonyl-4-(4-nonylphenoxy)benzene;2-silylethylsilane
CID 173283482
4-(4-butylphenoxy)-N,N-dimethylbenzamide
CID 146305996
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
4-(4-hexylphenoxy)benzaldehyde
CID 142415162
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-hexylphenoxy)phenyl]methanone?
The IUPAC name of bis[4-(4-hexylphenoxy)phenyl]methanone (CID 139804555) is bis[4-(4-hexylphenoxy)phenyl]methanone.
What is the SMILES notation for bis[4-(4-hexylphenoxy)phenyl]methanone?
The canonical SMILES for bis[4-(4-hexylphenoxy)phenyl]methanone is CCCCCCc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(CCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-(4-hexylphenoxy)phenyl]methanone?
The InChIKey is HJOLTYMJHOYCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42O3/c1-3-5-7-9-11-29-13-21-33(22-14-29)39-35-25-17-31(18-26-35)37(38)32-19-27-36(28-20-32)40-34-23-15-30(16-24-34)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3.
What are the key properties of bis[4-(4-hexylphenoxy)phenyl]methanone?
bis[4-(4-hexylphenoxy)phenyl]methanone has a molecular weight of 534.74 g/mol, XLogP of 10.75, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-hexylphenoxy)phenyl]methanone is sourced from PubChem (CID 139804555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).