2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one

C26H33BrO7S — CID 144536042

IUPAC2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one
SMILESCOc1ccc(C2=CC(=O)C(Br)Oc3c2cc(OC)c(OC)c3OC)cc1OS(C)(C)C(C)(C)C
InChIInChI=1S/C26H33BrO7S/c1-26(2,3)35(8,9)34-20-12-15(10-11-19(20)29-4)16-13-18(28)25(27)33-22-17(16)14-21(30-5)23(31-6)24(22)32-7/h10-14,25H,1-9H3
InChIKeyZAXZIAZJMJZKDQ-UHFFFAOYSA-N
MW569.51 g/mol
LogP5.99
Rot. Bonds7

About 2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one

2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one (PubChem CID 144536042) has the molecular formula C26H33BrO7S and a molecular weight of 569.51 g/mol. Its IUPAC name is 2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one.

Molecular Properties

Compound Name2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one
PubChem CID144536042
Molecular FormulaC26H33BrO7S
Molecular Weight569.51 g/mol
Exact Mass568.11
IUPAC Name2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one
SMILESCOc1ccc(C2=CC(=O)C(Br)Oc3c2cc(OC)c(OC)c3OC)cc1OS(C)(C)C(C)(C)C
InChIInChI=1S/C26H33BrO7S/c1-26(2,3)35(8,9)34-20-12-15(10-11-19(20)29-4)16-13-18(28)25(27)33-22-17(16)14-21(30-5)23(31-6)24(22)32-7/h10-14,25H,1-9H3
InChIKeyZAXZIAZJMJZKDQ-UHFFFAOYSA-N
XLogP5.99
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.51
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one?
The IUPAC name of 2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one (CID 144536042) is 2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one.
What is the SMILES notation for 2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one?
The canonical SMILES for 2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one is COc1ccc(C2=CC(=O)C(Br)Oc3c2cc(OC)c(OC)c3OC)cc1OS(C)(C)C(C)(C)C.
What is the InChIKey of 2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one?
The InChIKey is ZAXZIAZJMJZKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrO7S/c1-26(2,3)35(8,9)34-20-12-15(10-11-19(20)29-4)16-13-18(28)25(27)33-22-17(16)14-21(30-5)23(31-6)24(22)32-7/h10-14,25H,1-9H3.
What are the key properties of 2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one?
2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one has a molecular weight of 569.51 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-4-methoxyphenyl]-7,8,9-trimethoxy-1-benzoxepin-3-one is sourced from PubChem (CID 144536042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).