3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid

C21H24O9 — CID 75614514

IUPAC3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C(O)C(CO)Oc2c(OC)cc(C=CC(=O)O)cc2OC)ccc1O
InChIInChI=1S/C21H24O9/c1-27-15-10-13(5-6-14(15)23)20(26)18(11-22)30-21-16(28-2)8-12(4-7-19(24)25)9-17(21)29-3/h4-10,18,20,22-23,26H,11H2,1-3H3,(H,24,25)
InChIKeyZWBYHLQWDBQQQU-UHFFFAOYSA-N
MW420.41 g/mol
LogP1.99
Rot. Bonds10

About 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid

3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 75614514) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID75614514
Molecular FormulaC21H24O9
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Name3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C(O)C(CO)Oc2c(OC)cc(C=CC(=O)O)cc2OC)ccc1O
InChIInChI=1S/C21H24O9/c1-27-15-10-13(5-6-14(15)23)20(26)18(11-22)30-21-16(28-2)8-12(4-7-19(24)25)9-17(21)29-3/h4-10,18,20,22-23,26H,11H2,1-3H3,(H,24,25)
InChIKeyZWBYHLQWDBQQQU-UHFFFAOYSA-N
XLogP1.99
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 73076228
(1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 163186315
2-[4-(2,3-dihydroxypropyl)-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 162997031
(E)-6-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-[4-[(1E,5E)-6-(4-hydroxyphenyl)-4-oxohexa-1,5-dienyl]-2,6-dimethoxyphenoxy]hex-1-en-3-one
CID 22297482
3-[(2R,3S)-2-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 127033419
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(1S,2S)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 162905284
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
2-[4-[2-[4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 132938044
3-[4-[2-acetyloxy-1-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 72799571
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 175012341
2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 102053672

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid (CID 75614514) is 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(C(O)C(CO)Oc2c(OC)cc(C=CC(=O)O)cc2OC)ccc1O.
What is the InChIKey of 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is ZWBYHLQWDBQQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O9/c1-27-15-10-13(5-6-14(15)23)20(26)18(11-22)30-21-16(28-2)8-12(4-7-19(24)25)9-17(21)29-3/h4-10,18,20,22-23,26H,11H2,1-3H3,(H,24,25).
What are the key properties of 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid?
3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 420.41 g/mol, XLogP of 1.99, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 75614514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).