(E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid

C24H18O4S — CID 23537933

IUPAC(E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(C2=C(c3ccc(O)cc3)CSc3cc(O)ccc32)c1
InChIInChI=1S/C24H18O4S/c25-18-7-5-16(6-8-18)21-14-29-22-13-19(26)9-10-20(22)24(21)17-3-1-2-15(12-17)4-11-23(27)28/h1-13,25-26H,14H2,(H,27,28)/b11-4+
InChIKeyJDNZDBZDWRIRBP-NYYWCZLTSA-N
MW402.47 g/mol
LogP5.26
Rot. Bonds4

About (E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid (PubChem CID 23537933) has the molecular formula C24H18O4S and a molecular weight of 402.47 g/mol. Its IUPAC name is (E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid
PubChem CID23537933
Molecular FormulaC24H18O4S
Molecular Weight402.47 g/mol
Exact Mass402.09
IUPAC Name(E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(C2=C(c3ccc(O)cc3)CSc3cc(O)ccc32)c1
InChIInChI=1S/C24H18O4S/c25-18-7-5-16(6-8-18)21-14-29-22-13-19(26)9-10-20(22)24(21)17-3-1-2-15(12-17)4-11-23(27)28/h1-13,25-26H,14H2,(H,27,28)/b11-4+
InChIKeyJDNZDBZDWRIRBP-NYYWCZLTSA-N
XLogP5.26
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-hydroxy-3-[3-(4-hydroxyphenyl)phenyl]prop-2-enamide;(E)-3-[3-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 159561023
3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid
CID 69320041
(E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid
CID 59109905
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
3-[3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]phenyl]prop-2-enoic acid
CID 68654469
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
(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
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
3-(2,4-dihydroxyphenyl)prop-2-enoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 175310617
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
(E)-3-[3-(4-fluorophenyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 57390960

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid (CID 23537933) is (E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(C2=C(c3ccc(O)cc3)CSc3cc(O)ccc32)c1.
What is the InChIKey of (E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid?
The InChIKey is JDNZDBZDWRIRBP-NYYWCZLTSA-N. The full InChI is InChI=1S/C24H18O4S/c25-18-7-5-16(6-8-18)21-14-29-22-13-19(26)9-10-20(22)24(21)17-3-1-2-15(12-17)4-11-23(27)28/h1-13,25-26H,14H2,(H,27,28)/b11-4+.
What are the key properties of (E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid has a molecular weight of 402.47 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[7-hydroxy-3-(4-hydroxyphenyl)-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 23537933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).