(E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one

C20H22O6S — CID 169018392

IUPAC(E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one
SMILESCOCOc1c(C)c(O)c(C(=O)/C=C/c2ccc(SO)cc2)c(OC)c1C
InChIInChI=1S/C20H22O6S/c1-12-18(22)17(20(25-4)13(2)19(12)26-11-24-3)16(21)10-7-14-5-8-15(27-23)9-6-14/h5-10,22-23H,11H2,1-4H3/b10-7+
InChIKeyCOQBRFILYLRUGM-JXMROGBWSA-N
MW390.46 g/mol
LogP4.46
Rot. Bonds8

About (E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one

(E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one (PubChem CID 169018392) has the molecular formula C20H22O6S and a molecular weight of 390.46 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one
PubChem CID169018392
Molecular FormulaC20H22O6S
Molecular Weight390.46 g/mol
Exact Mass390.11
IUPAC Name(E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one
SMILESCOCOc1c(C)c(O)c(C(=O)/C=C/c2ccc(SO)cc2)c(OC)c1C
InChIInChI=1S/C20H22O6S/c1-12-18(22)17(20(25-4)13(2)19(12)26-11-24-3)16(21)10-7-14-5-8-15(27-23)9-6-14/h5-10,22-23H,11H2,1-4H3/b10-7+
InChIKeyCOQBRFILYLRUGM-JXMROGBWSA-N
XLogP4.46
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]prop-2-en-1-one
CID 169018338
(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018349
(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 132536610
(E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018324
(E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018344
(E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 170079748
(E)-3-(furan-2-yl)-1-(2-hydroxy-4,6-dimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 133083417
1-[2-hydroxy-6-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 123861395
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde
CID 90788180
(E)-3-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379263
1-[2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 68935399

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one (CID 169018392) is (E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one is COCOc1c(C)c(O)c(C(=O)/C=C/c2ccc(SO)cc2)c(OC)c1C.
What is the InChIKey of (E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one?
The InChIKey is COQBRFILYLRUGM-JXMROGBWSA-N. The full InChI is InChI=1S/C20H22O6S/c1-12-18(22)17(20(25-4)13(2)19(12)26-11-24-3)16(21)10-7-14-5-8-15(27-23)9-6-14/h5-10,22-23H,11H2,1-4H3/b10-7+.
What are the key properties of (E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one?
(E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one has a molecular weight of 390.46 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)-3,5-dimethylphenyl]-3-(4-hydroxysulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 169018392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).