(E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid

C25H22O4S — CID 59109848

IUPAC(E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid
SMILESC[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H22O4S/c1-25(18-7-9-19(26)10-8-18)15-30-22-14-20(27)11-12-21(22)24(25)17-5-2-16(3-6-17)4-13-23(28)29/h2-14,24,26-27H,15H2,1H3,(H,28,29)/b13-4+/t24-,25-/m1/s1
InChIKeyLZKIUHUURHVBFM-INSOFBPZSA-N
MW418.51 g/mol
LogP5.39
Rot. Bonds4

About (E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid (PubChem CID 59109848) has the molecular formula C25H22O4S and a molecular weight of 418.51 g/mol. Its IUPAC name is (E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid
PubChem CID59109848
Molecular FormulaC25H22O4S
Molecular Weight418.51 g/mol
Exact Mass418.12
IUPAC Name(E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid
SMILESC[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C25H22O4S/c1-25(18-7-9-19(26)10-8-18)15-30-22-14-20(27)11-12-21(22)24(25)17-5-2-16(3-6-17)4-13-23(28)29/h2-14,24,26-27H,15H2,1H3,(H,28,29)/b13-4+/t24-,25-/m1/s1
InChIKeyLZKIUHUURHVBFM-INSOFBPZSA-N
XLogP5.39
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid
CID 59109905
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid
CID 58666030
3-(2,4-dihydroxyphenyl)prop-2-enoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 175310617
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
(E)-3-[4-[(1R)-6-hydroxy-3,3-dimethyl-2-(2-methylpropyl)-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127034418
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 12043772
(E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid
CID 23537933
3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid
CID 4201535
(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
CID 19814193

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid (CID 59109848) is (E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid is C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid?
The InChIKey is LZKIUHUURHVBFM-INSOFBPZSA-N. The full InChI is InChI=1S/C25H22O4S/c1-25(18-7-9-19(26)10-8-18)15-30-22-14-20(27)11-12-21(22)24(25)17-5-2-16(3-6-17)4-13-23(28)29/h2-14,24,26-27H,15H2,1H3,(H,28,29)/b13-4+/t24-,25-/m1/s1.
What are the key properties of (E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid has a molecular weight of 418.51 g/mol, XLogP of 5.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59109848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).