(Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

C20H18O8 — CID 138533045

IUPAC(Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C(\C(=O)O)c2cc(/C=C/C(=O)O)cc(OC)c2O)ccc1O
InChIInChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4+,14-8-
InChIKeyDEPVSDIYICBTJE-QHOJYGHMSA-N
MW386.36 g/mol
LogP2.84
Rot. Bonds7

About (Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

(Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid (PubChem CID 138533045) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is (Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
PubChem CID138533045
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Name(Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C(\C(=O)O)c2cc(/C=C/C(=O)O)cc(OC)c2O)ccc1O
InChIInChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4+,14-8-
InChIKeyDEPVSDIYICBTJE-QHOJYGHMSA-N
XLogP2.84
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(E)-3-[3-[(E)-1-(4-hydroxy-3-methoxyphenyl)-3-nitroso-3-oxoprop-1-en-2-yl]-5-methoxy-4-nitrosophenyl]prop-2-enoic acid
CID 118494606
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83955231
(Z)-2-(2,5-dichlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 83955246
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
magnesium;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;3-(3-methoxy-4-oxidophenyl)prop-2-enoate
CID 154734960
(Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 5379371
magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate
CID 102269379
2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 165355248

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid (CID 138533045) is (Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is COc1cc(/C=C(\C(=O)O)c2cc(/C=C/C(=O)O)cc(OC)c2O)ccc1O.
What is the InChIKey of (Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The InChIKey is DEPVSDIYICBTJE-QHOJYGHMSA-N. The full InChI is InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4+,14-8-.
What are the key properties of (Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
(Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid has a molecular weight of 386.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 138533045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).