(E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C26H32O5S — CID 142960816

IUPAC(E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC1C(C)CSC(OC)C1(C)C
InChIInChI=1S/C26H32O5S/c1-16-15-32-25(31-5)26(2,3)21(16)14-20-23(30-4)13-11-19(24(20)29)22(28)12-8-17-6-9-18(27)10-7-17/h6-13,16,21,25,27,29H,14-15H2,1-5H3/b12-8+
InChIKeyCCEYOYHNFPZXEM-XYOKQWHBSA-N
MW456.60 g/mol
LogP5.54
Rot. Bonds7

About (E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 142960816) has the molecular formula C26H32O5S and a molecular weight of 456.60 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID142960816
Molecular FormulaC26H32O5S
Molecular Weight456.60 g/mol
Exact Mass456.20
IUPAC Name(E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC1C(C)CSC(OC)C1(C)C
InChIInChI=1S/C26H32O5S/c1-16-15-32-25(31-5)26(2,3)21(16)14-20-23(30-4)13-11-19(24(20)29)22(28)12-8-17-6-9-18(27)10-7-17/h6-13,16,21,25,27,29H,14-15H2,1-5H3/b12-8+
InChIKeyCCEYOYHNFPZXEM-XYOKQWHBSA-N
XLogP5.54
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201046
(E)-1-[2-hydroxy-4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 58856683
(E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
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(E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 6479089
(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 143338501
(E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one
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6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-2-(3-methylbutyl)benzonitrile
CID 142960839
(E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 175987782
(E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 164861243
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 142960816) is (E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC1C(C)CSC(OC)C1(C)C.
What is the InChIKey of (E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is CCEYOYHNFPZXEM-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H32O5S/c1-16-15-32-25(31-5)26(2,3)21(16)14-20-23(30-4)13-11-19(24(20)29)22(28)12-8-17-6-9-18(27)10-7-17/h6-13,16,21,25,27,29H,14-15H2,1-5H3/b12-8+.
What are the key properties of (E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 456.60 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 142960816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).