ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate

C25H26O8 — CID 74385235

IUPACethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate
SMILESCCOC(=O)CC(C(=O)C=Cc1ccc(O)c(OC)c1)C(=O)C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C25H26O8/c1-4-33-25(30)15-18(19(26)9-5-16-7-11-21(28)23(13-16)31-2)20(27)10-6-17-8-12-22(29)24(14-17)32-3/h5-14,18,28-29H,4,15H2,1-3H3
InChIKeyNKESOMLFLDHHIT-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.55
Rot. Bonds11

About ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate

ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate (PubChem CID 74385235) has the molecular formula C25H26O8 and a molecular weight of 454.48 g/mol. Its IUPAC name is ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate.

Molecular Properties

Compound Nameethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate
PubChem CID74385235
Molecular FormulaC25H26O8
Molecular Weight454.48 g/mol
Exact Mass454.16
IUPAC Nameethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate
SMILESCCOC(=O)CC(C(=O)C=Cc1ccc(O)c(OC)c1)C(=O)C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C25H26O8/c1-4-33-25(30)15-18(19(26)9-5-16-7-11-21(28)23(13-16)31-2)20(27)10-6-17-8-12-22(29)24(14-17)32-3/h5-14,18,28-29H,4,15H2,1-3H3
InChIKeyNKESOMLFLDHHIT-UHFFFAOYSA-N
XLogP3.55
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid
CID 175321017
ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;naphthalene
CID 175420096
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
CID 175197578
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione
CID 162928732
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid
CID 123807494
ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate
CID 123180402

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate?
The IUPAC name of ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate (CID 74385235) is ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate.
What is the SMILES notation for ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate?
The canonical SMILES for ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate is CCOC(=O)CC(C(=O)C=Cc1ccc(O)c(OC)c1)C(=O)C=Cc1ccc(O)c(OC)c1.
What is the InChIKey of ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate?
The InChIKey is NKESOMLFLDHHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O8/c1-4-33-25(30)15-18(19(26)9-5-16-7-11-21(28)23(13-16)31-2)20(27)10-6-17-8-12-22(29)24(14-17)32-3/h5-14,18,28-29H,4,15H2,1-3H3.
What are the key properties of ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate?
ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate has a molecular weight of 454.48 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate is sourced from PubChem (CID 74385235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).