ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate

C32H40O5Si2 — CID 171749634

IUPACethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCOC(C)=O)c(-c3ccc4c(c3)[Si](C)(C)CC[Si]4(C)C)c2)cc1
InChIInChI=1S/C32H40O5Si2/c1-7-35-32(34)25-11-9-24(10-12-25)26-13-15-29(37-18-8-17-36-23(2)33)28(21-26)27-14-16-30-31(22-27)39(5,6)20-19-38(30,3)4/h9-16,21-22H,7-8,17-20H2,1-6H3
InChIKeyHLSVLPOIFDHFCF-UHFFFAOYSA-N
MW560.84 g/mol
LogP6.37
Rot. Bonds9

About ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate

ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate (PubChem CID 171749634) has the molecular formula C32H40O5Si2 and a molecular weight of 560.84 g/mol. Its IUPAC name is ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate
PubChem CID171749634
Molecular FormulaC32H40O5Si2
Molecular Weight560.84 g/mol
Exact Mass560.24
IUPAC Nameethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCOC(C)=O)c(-c3ccc4c(c3)[Si](C)(C)CC[Si]4(C)C)c2)cc1
InChIInChI=1S/C32H40O5Si2/c1-7-35-32(34)25-11-9-24(10-12-25)26-13-15-29(37-18-8-17-36-23(2)33)28(21-26)27-14-16-30-31(22-27)39(5,6)20-19-38(30,3)4/h9-16,21-22H,7-8,17-20H2,1-6H3
InChIKeyHLSVLPOIFDHFCF-UHFFFAOYSA-N
XLogP6.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.84
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate 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

ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
CID 66660890
ethyl 4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
CID 11376167
ethyl 4-[4-[3-(ethylamino)pentoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
CID 66857025
ethyl 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(4-oxobutoxy)phenyl]benzoate
CID 87099923
ethyl 4-[4-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-[3-tert-butyl-4-(3-oxobutylamino)phenyl]phenyl]benzoate
CID 131728358
ethyl 4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221031
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
ethyl 4-(2-acetyloxyethyl)benzoate
CID 70067514
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate?
The IUPAC name of ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate (CID 171749634) is ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OCCCOC(C)=O)c(-c3ccc4c(c3)[Si](C)(C)CC[Si]4(C)C)c2)cc1.
What is the InChIKey of ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate?
The InChIKey is HLSVLPOIFDHFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O5Si2/c1-7-35-32(34)25-11-9-24(10-12-25)26-13-15-29(37-18-8-17-36-23(2)33)28(21-26)27-14-16-30-31(22-27)39(5,6)20-19-38(30,3)4/h9-16,21-22H,7-8,17-20H2,1-6H3.
What are the key properties of ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate?
ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate has a molecular weight of 560.84 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-acetyloxypropoxy)-3-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)phenyl]benzoate is sourced from PubChem (CID 171749634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).