(E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid

C20H18O6S2 — CID 3003829

IUPAC(E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid
SMILESC/C(=C(\SS/C(C(=O)O)=C(\C)c1cccc(O)c1)C(=O)O)c1cccc(O)c1
InChIInChI=1S/C20H18O6S2/c1-11(13-5-3-7-15(21)9-13)17(19(23)24)27-28-18(20(25)26)12(2)14-6-4-8-16(22)10-14/h3-10,21-22H,1-2H3,(H,23,24)(H,25,26)/b17-11+,18-12+
InChIKeyLXMJGQKMKQGGBM-JYFOCSDGSA-N
MW418.49 g/mol
LogP4.81
Rot. Bonds7

About (E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid

(E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid (PubChem CID 3003829) has the molecular formula C20H18O6S2 and a molecular weight of 418.49 g/mol. Its IUPAC name is (E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid
PubChem CID3003829
Molecular FormulaC20H18O6S2
Molecular Weight418.49 g/mol
Exact Mass418.05
IUPAC Name(E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid
SMILESC/C(=C(\SS/C(C(=O)O)=C(\C)c1cccc(O)c1)C(=O)O)c1cccc(O)c1
InChIInChI=1S/C20H18O6S2/c1-11(13-5-3-7-15(21)9-13)17(19(23)24)27-28-18(20(25)26)12(2)14-6-4-8-16(22)10-14/h3-10,21-22H,1-2H3,(H,23,24)(H,25,26)/b17-11+,18-12+
InChIKeyLXMJGQKMKQGGBM-JYFOCSDGSA-N
XLogP4.81
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-hydroxyphenyl)but-2-en-2-yl]phenol
CID 23766294
acetic acid;3-prop-1-en-2-ylphenol
CID 71365863
1,2-bis(3-hydroxyphenyl)ethane-1,2-dione
CID 13158606
CID 174830791
CID 174830791
CID 66671873
CID 66671873
3-hydroxybenzoic acid;hydrochloride
CID 118389750
acetic acid;(3-hydroxyphenyl)-[4-(4-hydroxyphenyl)phenyl]methanone
CID 86741070
(2E)-2-[(3-hydroxybenzoyl)hydrazinylidene]propanoic acid
CID 102524211
(Z)-5-(3-hydroxyphenyl)hex-4-en-2-ynoic acid
CID 23440006
N-acetyl-3-hydroxybenzamide
CID 130011909
benzene-1,3-diol;benzoic acid
CID 53446063
3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid
CID 123649222

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid?
The IUPAC name of (E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid (CID 3003829) is (E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid?
The canonical SMILES for (E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid is C/C(=C(\SS/C(C(=O)O)=C(\C)c1cccc(O)c1)C(=O)O)c1cccc(O)c1.
What is the InChIKey of (E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid?
The InChIKey is LXMJGQKMKQGGBM-JYFOCSDGSA-N. The full InChI is InChI=1S/C20H18O6S2/c1-11(13-5-3-7-15(21)9-13)17(19(23)24)27-28-18(20(25)26)12(2)14-6-4-8-16(22)10-14/h3-10,21-22H,1-2H3,(H,23,24)(H,25,26)/b17-11+,18-12+.
What are the key properties of (E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid?
(E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid has a molecular weight of 418.49 g/mol, XLogP of 4.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[(E)-1-carboxy-2-(3-hydroxyphenyl)prop-1-enyl]disulfanyl]-3-(3-hydroxyphenyl)but-2-enoic acid is sourced from PubChem (CID 3003829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).