3,5-bis(3-phenylmethoxyphenyl)heptan-4-one

C33H34O3 — CID 139719265

IUPAC3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
SMILESCCC(C(=O)C(CC)c1cccc(OCc2ccccc2)c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C33H34O3/c1-3-31(27-17-11-19-29(21-27)35-23-25-13-7-5-8-14-25)33(34)32(4-2)28-18-12-20-30(22-28)36-24-26-15-9-6-10-16-26/h5-22,31-32H,3-4,23-24H2,1-2H3
InChIKeyILSMHFFNORUXMP-UHFFFAOYSA-N
MW478.63 g/mol
LogP8.10
Rot. Bonds12

About 3,5-bis(3-phenylmethoxyphenyl)heptan-4-one

3,5-bis(3-phenylmethoxyphenyl)heptan-4-one (PubChem CID 139719265) has the molecular formula C33H34O3 and a molecular weight of 478.63 g/mol. Its IUPAC name is 3,5-bis(3-phenylmethoxyphenyl)heptan-4-one.

Molecular Properties

Compound Name3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
PubChem CID139719265
Molecular FormulaC33H34O3
Molecular Weight478.63 g/mol
Exact Mass478.25
IUPAC Name3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
SMILESCCC(C(=O)C(CC)c1cccc(OCc2ccccc2)c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C33H34O3/c1-3-31(27-17-11-19-29(21-27)35-23-25-13-7-5-8-14-25)33(34)32(4-2)28-18-12-20-30(22-28)36-24-26-15-9-6-10-16-26/h5-22,31-32H,3-4,23-24H2,1-2H3
InChIKeyILSMHFFNORUXMP-UHFFFAOYSA-N
XLogP8.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[hydroxy-(3-phenylmethoxyphenyl)methyl]butanoic acid
CID 67882455
[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932
1-hexan-3-yl-3-phenylmethoxybenzene
CID 91388461
[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
CID 7046970
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
3-phenylmethoxy-N-[(1S)-1-phenylpropyl]benzamide
CID 93234582
2-(3-propoxyphenyl)butanoic acid
CID 54432962
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
3-hydroxy-3-(3-phenylmethoxyphenyl)propanamide
CID 68644594
ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate
CID 171250199
(1S)-1-(3-phenylmethoxyphenyl)butan-1-amine
CID 139719271

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-phenylmethoxyphenyl)heptan-4-one?
The IUPAC name of 3,5-bis(3-phenylmethoxyphenyl)heptan-4-one (CID 139719265) is 3,5-bis(3-phenylmethoxyphenyl)heptan-4-one.
What is the SMILES notation for 3,5-bis(3-phenylmethoxyphenyl)heptan-4-one?
The canonical SMILES for 3,5-bis(3-phenylmethoxyphenyl)heptan-4-one is CCC(C(=O)C(CC)c1cccc(OCc2ccccc2)c1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 3,5-bis(3-phenylmethoxyphenyl)heptan-4-one?
The InChIKey is ILSMHFFNORUXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O3/c1-3-31(27-17-11-19-29(21-27)35-23-25-13-7-5-8-14-25)33(34)32(4-2)28-18-12-20-30(22-28)36-24-26-15-9-6-10-16-26/h5-22,31-32H,3-4,23-24H2,1-2H3.
What are the key properties of 3,5-bis(3-phenylmethoxyphenyl)heptan-4-one?
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one has a molecular weight of 478.63 g/mol, XLogP of 8.10, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-phenylmethoxyphenyl)heptan-4-one is sourced from PubChem (CID 139719265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).