[2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate

C26H32O7 — CID 163006254

IUPAC[2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate
SMILESCC=C(CO)C(=O)OCC(CC=Cc1ccc(OC)cc1)C(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H32O7/c1-5-19(16-27)26(29)33-17-21(8-6-7-18-9-12-22(30-2)13-10-18)25(28)20-11-14-23(31-3)24(15-20)32-4/h5-7,9-15,21,25,27-28H,8,16-17H2,1-4H3
InChIKeyUKSHTLLRKNYMEI-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.95
Rot. Bonds12

About [2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate

[2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate (PubChem CID 163006254) has the molecular formula C26H32O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate
PubChem CID163006254
Molecular FormulaC26H32O7
Molecular Weight456.54 g/mol
Exact Mass456.21
IUPAC Name[2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate
SMILESCC=C(CO)C(=O)OCC(CC=Cc1ccc(OC)cc1)C(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H32O7/c1-5-19(16-27)26(29)33-17-21(8-6-7-18-9-12-22(30-2)13-10-18)25(28)20-11-14-23(31-3)24(15-20)32-4/h5-7,9-15,21,25,27-28H,8,16-17H2,1-4H3
InChIKeyUKSHTLLRKNYMEI-UHFFFAOYSA-N
XLogP3.95
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol
CID 10904434
1-(3,4-dimethoxyphenyl)-2-[3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol
CID 73118158
(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol
CID 14123326
(E,1R,2R)-1,5-bis(3,4-dimethoxyphenyl)-2-(methoxymethyl)pent-4-en-1-ol
CID 102287543
(1R,2R)-1-[4-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]-3-methoxyphenyl]propane-1,2,3-triol
CID 101225308
dimethyl 2-[(Z)-3-(4-methoxyphenyl)prop-2-enyl]propanedioate
CID 102494225
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92646063
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
[(E)-3-(4-methoxyphenyl)prop-2-enyl] (Z)-2-[[(Z)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
CID 10066093
1,2-dimethoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]benzene
CID 46231236
(E,1S,2S)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,2-diol
CID 10517184
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate (CID 163006254) is [2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate is CC=C(CO)C(=O)OCC(CC=Cc1ccc(OC)cc1)C(O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate?
The InChIKey is UKSHTLLRKNYMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O7/c1-5-19(16-27)26(29)33-17-21(8-6-7-18-9-12-22(30-2)13-10-18)25(28)20-11-14-23(31-3)24(15-20)32-4/h5-7,9-15,21,25,27-28H,8,16-17H2,1-4H3.
What are the key properties of [2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate?
[2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate has a molecular weight of 456.54 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 163006254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).