(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid

C18H16O6 — CID 102317579

IUPAC(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1c(O)ccc(/C=C/C(=O)O)c1/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H16O6/c1-24-18-13(6-2-11-3-7-14(19)16(21)10-11)12(4-8-15(18)20)5-9-17(22)23/h2-10,19-21H,1H3,(H,22,23)/b6-2+,9-5+
InChIKeyWVWKNNPHKONXDZ-VDESZNBCSA-N
MW328.32 g/mol
LogP3.08
Rot. Bonds5

About (E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid

(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 102317579) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is (E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid
PubChem CID102317579
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1c(O)ccc(/C=C/C(=O)O)c1/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H16O6/c1-24-18-13(6-2-11-3-7-14(19)16(21)10-11)12(4-8-15(18)20)5-9-17(22)23/h2-10,19-21H,1H3,(H,22,23)/b6-2+,9-5+
InChIKeyWVWKNNPHKONXDZ-VDESZNBCSA-N
XLogP3.08
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid with MolForge

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Related Compounds

acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
[6-[(E)-2-carboxyethenyl]-3-hydroxy-2-methoxyphenyl]-hydroxyazanium
CID 145018502
(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
(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 101152481
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
(E)-3-(3,4-dihydroxyphenyl)-N-[3-hydroxy-2-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359872
(E)-3-(3,4-dihydroxyphenyl)-N-[3-hydroxy-2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359873
acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
CID 158191432
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid (CID 102317579) is (E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid is COc1c(O)ccc(/C=C/C(=O)O)c1/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is WVWKNNPHKONXDZ-VDESZNBCSA-N. The full InChI is InChI=1S/C18H16O6/c1-24-18-13(6-2-11-3-7-14(19)16(21)10-11)12(4-8-15(18)20)5-9-17(22)23/h2-10,19-21H,1H3,(H,22,23)/b6-2+,9-5+.
What are the key properties of (E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 328.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 102317579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).