[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

C22H26O4S2 — CID 18279098

IUPAC[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)COc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C22H26O4S2/c1-14(2)18-7-6-17(11-15(18)3)25-13-21(23)26-19-8-5-16(12-20(19)24-4)22-27-9-10-28-22/h5-8,11-12,14,22H,9-10,13H2,1-4H3
InChIKeySXOQZIANNDNFGY-UHFFFAOYSA-N
MW418.58 g/mol
LogP5.59
Rot. Bonds7

About [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (PubChem CID 18279098) has the molecular formula C22H26O4S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
PubChem CID18279098
Molecular FormulaC22H26O4S2
Molecular Weight418.58 g/mol
Exact Mass418.13
IUPAC Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)COc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C22H26O4S2/c1-14(2)18-7-6-17(11-15(18)3)25-13-21(23)26-19-8-5-16(12-20(19)24-4)22-27-9-10-28-22/h5-8,11-12,14,22H,9-10,13H2,1-4H3
InChIKeySXOQZIANNDNFGY-UHFFFAOYSA-N
XLogP5.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 16561334
(2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19179408
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2,4-dimethylphenyl)propanoate
CID 33081951
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-(2-methylpropyl)acetamide
CID 7706642
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19178314
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 16600759
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 27970560
1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 55904195
N-cyclopropyl-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 78759925
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9371764
N-cyclopentyl-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 134007945
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27990157

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (CID 18279098) is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is COc1cc(C2SCCS2)ccc1OC(=O)COc1ccc(C(C)C)c(C)c1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The InChIKey is SXOQZIANNDNFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4S2/c1-14(2)18-7-6-17(11-15(18)3)25-13-21(23)26-19-8-5-16(12-20(19)24-4)22-27-9-10-28-22/h5-8,11-12,14,22H,9-10,13H2,1-4H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate has a molecular weight of 418.58 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 18279098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).