[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C18H16O7 — CID 6438779

IUPAC[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1
InChIInChI=1S/C18H16O7/c19-13(7-12-2-5-15(21)17(23)9-12)10-25-18(24)6-3-11-1-4-14(20)16(22)8-11/h1-6,8-9,20-23H,7,10H2/b6-3+
InChIKeyVMNHBRAHVFOYGK-ZZXKWVIFSA-N
MW344.32 g/mol
LogP1.88
Rot. Bonds6

About [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 6438779) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID6438779
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1
InChIInChI=1S/C18H16O7/c19-13(7-12-2-5-15(21)17(23)9-12)10-25-18(24)6-3-11-1-4-14(20)16(22)8-11/h1-6,8-9,20-23H,7,10H2/b6-3+
InChIKeyVMNHBRAHVFOYGK-ZZXKWVIFSA-N
XLogP1.88
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.88
H-Bond Donors ≤ 54
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

[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5315876
[3-(4-hydroxy-3-methoxyphenyl)-2-oxopropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102399302
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134155491
(2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 131667625
[3-(3,4-dihydroxyphenyl)-1,1-dihydroxypropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 54035386
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
(2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162739375
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
CID 25245604

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 6438779) is [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1.
What is the InChIKey of [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is VMNHBRAHVFOYGK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H16O7/c19-13(7-12-2-5-15(21)17(23)9-12)10-25-18(24)6-3-11-1-4-14(20)16(22)8-11/h1-6,8-9,20-23H,7,10H2/b6-3+.
What are the key properties of [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 344.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 6438779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).