3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C22H22O3S — CID 102072347

IUPAC3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCC1(COCc2ccc(-c3ccccc3)cc2)COc2cscc2OC1
InChIInChI=1S/C22H22O3S/c1-22(15-24-20-12-26-13-21(20)25-16-22)14-23-11-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,12-13H,11,14-16H2,1H3
InChIKeyMVYXRENBQOBERE-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.41
Rot. Bonds5

About 3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine

3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 102072347) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is 3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID102072347
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCC1(COCc2ccc(-c3ccccc3)cc2)COc2cscc2OC1
InChIInChI=1S/C22H22O3S/c1-22(15-24-20-12-26-13-21(20)25-16-22)14-23-11-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,12-13H,11,14-16H2,1H3
InChIKeyMVYXRENBQOBERE-UHFFFAOYSA-N
XLogP5.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine with MolForge

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Related Compounds

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2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 68974053
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3-ethyl-3-(phenylmethoxymethyl)oxetane
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[3-(hydroxymethyl)oxetan-3-yl]methanol;[3-(phenylmethoxymethyl)oxetan-3-yl]methanol
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4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 102509588
(3-methyloxetan-3-yl)methyl 2-phenylmethoxyacetate
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 102072347) is 3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CC1(COCc2ccc(-c3ccccc3)cc2)COc2cscc2OC1.
What is the InChIKey of 3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is MVYXRENBQOBERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c1-22(15-24-20-12-26-13-21(20)25-16-22)14-23-11-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,12-13H,11,14-16H2,1H3.
What are the key properties of 3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 366.48 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(4-phenylphenyl)methoxymethyl]-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 102072347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).