2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone

C30H36O5 — CID 70504517

IUPAC2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone
SMILESCCC(C)OC(OC(C)CC)C(=O)c1ccccc1.COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H24O3.C14H12O2/c1-5-12(3)18-16(19-13(4)6-2)15(17)14-10-8-7-9-11-14;1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h7-13,16H,5-6H2,1-4H3;2-10H,1H3
InChIKeyPQPRXPZYAGTHQH-UHFFFAOYSA-N
MW476.61 g/mol
LogP6.75
Rot. Bonds11

About 2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone

2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone (PubChem CID 70504517) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is 2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone
PubChem CID70504517
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone
SMILESCCC(C)OC(OC(C)CC)C(=O)c1ccccc1.COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H24O3.C14H12O2/c1-5-12(3)18-16(19-13(4)6-2)15(17)14-10-8-7-9-11-14;1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h7-13,16H,5-6H2,1-4H3;2-10H,1H3
InChIKeyPQPRXPZYAGTHQH-UHFFFAOYSA-N
XLogP6.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
2,2-di(butan-2-yloxy)-1-phenylethanone;1,2-diethoxybenzene;1-phenylethanone
CID 174892458
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone
CID 140853508
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
1-(4-methoxyphenyl)-2-methyl-5-phenylpentane-1,3,5-trione
CID 19847704
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7815167

Frequently Asked Questions

What is the IUPAC name of 2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone?
The IUPAC name of 2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone (CID 70504517) is 2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone.
What is the SMILES notation for 2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone?
The canonical SMILES for 2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone is CCC(C)OC(OC(C)CC)C(=O)c1ccccc1.COc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone?
The InChIKey is PQPRXPZYAGTHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3.C14H12O2/c1-5-12(3)18-16(19-13(4)6-2)15(17)14-10-8-7-9-11-14;1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h7-13,16H,5-6H2,1-4H3;2-10H,1H3.
What are the key properties of 2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone?
2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone has a molecular weight of 476.61 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(butan-2-yloxy)-1-phenylethanone;(4-methoxyphenyl)-phenylmethanone is sourced from PubChem (CID 70504517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).