1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one

C30H41NO7Si — CID 172952033

About 1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one

1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one (PubChem CID 172952033) has the molecular formula C30H41NO7Si and a molecular weight of 555.74 g/mol. Its IUPAC name is 1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one.

Molecular Properties

• Compound Name: 1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one
• PubChem CID: 172952033
• Molecular Formula: C30H41NO7Si
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.27
• IUPAC Name: 1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one
• SMILES: COc1ccc(C2=C/C(=N/OCC(C)=O)CCc3c2cc(OC)c(OC)c3OC)cc1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H41NO7Si/c1-19(32)18-37-31-21-12-13-22-24(17-27(34-6)29(36-8)28(22)35-7)23(16-21)20-11-14-25(33-5)26(15-20)38-39(9,10)30(2,3)4/h11,14-17H,12-13,18H2,1-10H3/b31-21+
• InChIKey: OPIPISCHSVVFHU-NJZRLIGZSA-N
• XLogP: 6.44
• TPSA: 84.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one?

The IUPAC name of 1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one (CID 172952033) is 1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one.

What is the SMILES notation for 1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one?

The canonical SMILES for 1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one is COc1ccc(C2=C/C(=N/OCC(C)=O)CCc3c2cc(OC)c(OC)c3OC)cc1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one?

The InChIKey is OPIPISCHSVVFHU-NJZRLIGZSA-N. The full InChI is InChI=1S/C30H41NO7Si/c1-19(32)18-37-31-21-12-13-22-24(17-27(34-6)29(36-8)28(22)35-7)23(16-21)20-11-14-25(33-5)26(15-20)38-39(9,10)30(2,3)4/h11,14-17H,12-13,18H2,1-10H3/b31-21+.

What are the key properties of 1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one?

1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one has a molecular weight of 555.74 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one is sourced from PubChem (CID 172952033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).