1,2-bis(4-phenylmethoxyphenyl)butan-1-one

C30H28O3 — CID 70452916

IUPAC1,2-bis(4-phenylmethoxyphenyl)butan-1-one
SMILESCCC(C(=O)c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H28O3/c1-2-29(25-13-17-27(18-14-25)32-21-23-9-5-3-6-10-23)30(31)26-15-19-28(20-16-26)33-22-24-11-7-4-8-12-24/h3-20,29H,2,21-22H2,1H3
InChIKeyYWABUFADSRUNPM-UHFFFAOYSA-N
MW436.55 g/mol
LogP7.22
Rot. Bonds10

About 1,2-bis(4-phenylmethoxyphenyl)butan-1-one

1,2-bis(4-phenylmethoxyphenyl)butan-1-one (PubChem CID 70452916) has the molecular formula C30H28O3 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1,2-bis(4-phenylmethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1,2-bis(4-phenylmethoxyphenyl)butan-1-one
PubChem CID70452916
Molecular FormulaC30H28O3
Molecular Weight436.55 g/mol
Exact Mass436.20
IUPAC Name1,2-bis(4-phenylmethoxyphenyl)butan-1-one
SMILESCCC(C(=O)c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H28O3/c1-2-29(25-13-17-27(18-14-25)32-21-23-9-5-3-6-10-23)30(31)26-15-19-28(20-16-26)33-22-24-11-7-4-8-12-24/h3-20,29H,2,21-22H2,1H3
InChIKeyYWABUFADSRUNPM-UHFFFAOYSA-N
XLogP7.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
(2R)-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
CID 914909
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
3-(1,3-benzodioxol-2-yl)-2-phenyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 122366180
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one
CID 70452860
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
4-phenylmethoxybenzoic acid
CID 68896574
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
2-[[(1R)-1-phenylethyl]amino]-1-(4-phenylmethoxyphenyl)propan-1-one
CID 69303198
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671
1-(4-cyclopropyloxyphenyl)-2-phenylbutan-1-one
CID 115812788

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-phenylmethoxyphenyl)butan-1-one?
The IUPAC name of 1,2-bis(4-phenylmethoxyphenyl)butan-1-one (CID 70452916) is 1,2-bis(4-phenylmethoxyphenyl)butan-1-one.
What is the SMILES notation for 1,2-bis(4-phenylmethoxyphenyl)butan-1-one?
The canonical SMILES for 1,2-bis(4-phenylmethoxyphenyl)butan-1-one is CCC(C(=O)c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1,2-bis(4-phenylmethoxyphenyl)butan-1-one?
The InChIKey is YWABUFADSRUNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O3/c1-2-29(25-13-17-27(18-14-25)32-21-23-9-5-3-6-10-23)30(31)26-15-19-28(20-16-26)33-22-24-11-7-4-8-12-24/h3-20,29H,2,21-22H2,1H3.
What are the key properties of 1,2-bis(4-phenylmethoxyphenyl)butan-1-one?
1,2-bis(4-phenylmethoxyphenyl)butan-1-one has a molecular weight of 436.55 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-phenylmethoxyphenyl)butan-1-one is sourced from PubChem (CID 70452916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).