[2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C18H16O7 — CID 71487912

IUPAC[2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C18H16O7/c1-24-17-6-2-11(8-15(17)21)3-7-18(23)25-10-16(22)12-4-5-13(19)14(20)9-12/h2-9,19-21H,10H2,1H3/b7-3+
InChIKeyDAFPSPBZCRCOAU-XVNBXDOJSA-N
MW344.32 g/mol
LogP2.25
Rot. Bonds6

About [2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

[2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 71487912) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID71487912
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name[2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C18H16O7/c1-24-17-6-2-11(8-15(17)21)3-7-18(23)25-10-16(22)12-4-5-13(19)14(20)9-12/h2-9,19-21H,10H2,1H3/b7-3+
InChIKeyDAFPSPBZCRCOAU-XVNBXDOJSA-N
XLogP2.25
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

Rosmarinic Acid
CID 5281792
Vanillylmandelic Acid
CID 1245
Vanillic Acid
CID 8468
Octyl Gallate
CID 61253
Acetovanillone
CID 2214
Syringic Acid
CID 10742
Dodecyl Gallate
CID 14425
Homovanillic Acid
CID 1738
Veratric Acid
CID 7121
Calycosin
CID 5280448
(-)-Arctigenin
CID 64981
Cynarine
CID 5281769

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 71487912) is [2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)c2ccc(O)c(O)c2)cc1O.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is DAFPSPBZCRCOAU-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H16O7/c1-24-17-6-2-11(8-15(17)21)3-7-18(23)25-10-16(22)12-4-5-13(19)14(20)9-12/h2-9,19-21H,10H2,1H3/b7-3+.
What are the key properties of [2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
[2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 344.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-2-oxoethyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71487912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).