ethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

C22H22ClF3N2O5S — CID 4089328

IUPACethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=S)NC1(O)C(F)(F)F
InChIInChI=1S/C22H22ClF3N2O5S/c1-3-32-19(29)17-18(27-20(34)28-21(17,30)22(24,25)26)13-6-9-15(16(10-13)31-2)33-11-12-4-7-14(23)8-5-12/h4-10,17-18,30H,3,11H2,1-2H3,(H2,27,28,34)
InChIKeyLHFYRGWAOVJSKV-UHFFFAOYSA-N
MW518.94 g/mol
LogP3.88
Rot. Bonds7

About ethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

ethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 4089328) has the molecular formula C22H22ClF3N2O5S and a molecular weight of 518.94 g/mol. Its IUPAC name is ethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
PubChem CID4089328
Molecular FormulaC22H22ClF3N2O5S
Molecular Weight518.94 g/mol
Exact Mass518.09
IUPAC Nameethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1C(c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=S)NC1(O)C(F)(F)F
InChIInChI=1S/C22H22ClF3N2O5S/c1-3-32-19(29)17-18(27-20(34)28-21(17,30)22(24,25)26)13-6-9-15(16(10-13)31-2)33-11-12-4-7-14(23)8-5-12/h4-10,17-18,30H,3,11H2,1-2H3,(H2,27,28,34)
InChIKeyLHFYRGWAOVJSKV-UHFFFAOYSA-N
XLogP3.88
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.94
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 4089328) is ethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)C1C(c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=S)NC1(O)C(F)(F)F.
What is the InChIKey of ethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is LHFYRGWAOVJSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O5S/c1-3-32-19(29)17-18(27-20(34)28-21(17,30)22(24,25)26)13-6-9-15(16(10-13)31-2)33-11-12-4-7-14(23)8-5-12/h4-10,17-18,30H,3,11H2,1-2H3,(H2,27,28,34).
What are the key properties of ethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?
ethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 518.94 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 4089328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).