1,7-bis(4-phenoxyphenyl)heptan-1-one

C31H30O3 — CID 130400108

IUPAC1,7-bis(4-phenoxyphenyl)heptan-1-one
SMILESO=C(CCCCCCc1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H30O3/c32-31(26-19-23-30(24-20-26)34-28-14-8-4-9-15-28)16-10-2-1-5-11-25-17-21-29(22-18-25)33-27-12-6-3-7-13-27/h3-4,6-9,12-15,17-24H,1-2,5,10-11,16H2
InChIKeyCEEPVBKFNPBBPY-UHFFFAOYSA-N
MW450.58 g/mol
LogP8.65
Rot. Bonds12

About 1,7-bis(4-phenoxyphenyl)heptan-1-one

1,7-bis(4-phenoxyphenyl)heptan-1-one (PubChem CID 130400108) has the molecular formula C31H30O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1,7-bis(4-phenoxyphenyl)heptan-1-one.

Molecular Properties

Compound Name1,7-bis(4-phenoxyphenyl)heptan-1-one
PubChem CID130400108
Molecular FormulaC31H30O3
Molecular Weight450.58 g/mol
Exact Mass450.22
IUPAC Name1,7-bis(4-phenoxyphenyl)heptan-1-one
SMILESO=C(CCCCCCc1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H30O3/c32-31(26-19-23-30(24-20-26)34-28-14-8-4-9-15-28)16-10-2-1-5-11-25-17-21-29(22-18-25)33-27-12-6-3-7-13-27/h3-4,6-9,12-15,17-24H,1-2,5,10-11,16H2
InChIKeyCEEPVBKFNPBBPY-UHFFFAOYSA-N
XLogP8.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 58.65
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

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CID 98016741
ethyl 5-(4-phenoxyphenyl)pentanoate
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4-(4-benzoylphenyl)-1-phenylbutan-1-one
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(4-heptylphenyl) 4-hexanoylbenzoate
CID 86135918
6-(3-methoxyphenyl)-1-(4-methoxyphenyl)hexan-1-one
CID 164679633
1,15-diphenylpentadecane-1,15-dione
CID 159981687
2-(4-ethylphenyl)-1-(4-phenoxyphenyl)ethanone
CID 158282990
2-(4-bromophenyl)-1-(4-phenoxyphenyl)ethanone
CID 14256935
3-methoxy-1-(4-phenoxyphenyl)propan-1-one
CID 82051058
4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid
CID 72714561
4-[5-(4-benzamidophenyl)pentanoyl]-N-[4-(4-oxo-4-phenylbutyl)phenyl]benzamide
CID 123843128

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(4-phenoxyphenyl)heptan-1-one?
The IUPAC name of 1,7-bis(4-phenoxyphenyl)heptan-1-one (CID 130400108) is 1,7-bis(4-phenoxyphenyl)heptan-1-one.
What is the SMILES notation for 1,7-bis(4-phenoxyphenyl)heptan-1-one?
The canonical SMILES for 1,7-bis(4-phenoxyphenyl)heptan-1-one is O=C(CCCCCCc1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1,7-bis(4-phenoxyphenyl)heptan-1-one?
The InChIKey is CEEPVBKFNPBBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O3/c32-31(26-19-23-30(24-20-26)34-28-14-8-4-9-15-28)16-10-2-1-5-11-25-17-21-29(22-18-25)33-27-12-6-3-7-13-27/h3-4,6-9,12-15,17-24H,1-2,5,10-11,16H2.
What are the key properties of 1,7-bis(4-phenoxyphenyl)heptan-1-one?
1,7-bis(4-phenoxyphenyl)heptan-1-one has a molecular weight of 450.58 g/mol, XLogP of 8.65, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(4-phenoxyphenyl)heptan-1-one is sourced from PubChem (CID 130400108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).