1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one

C33H42O5Si — CID 10650249

IUPAC1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one
SMILESCOc1ccc(C(=O)c2cc([Si](OCc3ccccc3)(C(C)C)C(C)C)ccc2OCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C33H42O5Si/c1-23(2)39(24(3)4,38-21-25-12-10-9-11-13-25)28-18-19-30(37-22-31(34)33(5,6)7)29(20-28)32(35)26-14-16-27(36-8)17-15-26/h9-20,23-24H,21-22H2,1-8H3
InChIKeyBKCWUVINGLSUOK-UHFFFAOYSA-N
MW546.78 g/mol
LogP7.11
Rot. Bonds12

About 1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one

1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one (PubChem CID 10650249) has the molecular formula C33H42O5Si and a molecular weight of 546.78 g/mol. Its IUPAC name is 1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one
PubChem CID10650249
Molecular FormulaC33H42O5Si
Molecular Weight546.78 g/mol
Exact Mass546.28
IUPAC Name1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one
SMILESCOc1ccc(C(=O)c2cc([Si](OCc3ccccc3)(C(C)C)C(C)C)ccc2OCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C33H42O5Si/c1-23(2)39(24(3)4,38-21-25-12-10-9-11-13-25)28-18-19-30(37-22-31(34)33(5,6)7)29(20-28)32(35)26-14-16-27(36-8)17-15-26/h9-20,23-24H,21-22H2,1-8H3
InChIKeyBKCWUVINGLSUOK-UHFFFAOYSA-N
XLogP7.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.78
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(methoxymethoxy)-5-[phenylmethoxy-di(propan-2-yl)silyl]phenyl]-(4-methoxyphenyl)methanone
CID 10767460
4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile
CID 10325338
(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate
CID 152771225
[2-(4-methoxyphenyl)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2358793
(4-hydroxyphenyl)-[5-methoxy-2-(methoxymethoxy)phenyl]methanone
CID 68911946
(4-methoxyphenyl)-(2-propan-2-ylphenyl)methanone
CID 23404431
propan-2-yl 4-methoxy-3-phenylmethoxybenzoate
CID 82186215
3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one
CID 22360149
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
2-[2-(4-methoxybenzoyl)phenyl]acetic acid
CID 15621221
(2-hydroxy-4-methoxyphenyl)-(4-phenylphenyl)methanone
CID 13466519

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one (CID 10650249) is 1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one is COc1ccc(C(=O)c2cc([Si](OCc3ccccc3)(C(C)C)C(C)C)ccc2OCC(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one?
The InChIKey is BKCWUVINGLSUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O5Si/c1-23(2)39(24(3)4,38-21-25-12-10-9-11-13-25)28-18-19-30(37-22-31(34)33(5,6)7)29(20-28)32(35)26-14-16-27(36-8)17-15-26/h9-20,23-24H,21-22H2,1-8H3.
What are the key properties of 1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one?
1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one has a molecular weight of 546.78 g/mol, XLogP of 7.11, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxybenzoyl)-4-[phenylmethoxy-di(propan-2-yl)silyl]phenoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 10650249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).