(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid

C22H22O9 — CID 174575354

IUPAC(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)Oc2c(OC)cc(/C=C/C(=O)O)cc2OC)cc(OC)c1O
InChIInChI=1S/C22H22O9/c1-27-15-9-14(10-16(28-2)21(15)26)6-8-20(25)31-22-17(29-3)11-13(5-7-19(23)24)12-18(22)30-4/h5-12,26H,1-4H3,(H,23,24)/b7-5+,8-6+
InChIKeyIVVFRNUSAZSFAX-KQQUZDAGSA-N
MW430.41 g/mol
LogP3.14
Rot. Bonds9

About (E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 174575354) has the molecular formula C22H22O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is (E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID174575354
Molecular FormulaC22H22O9
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Name(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)Oc2c(OC)cc(/C=C/C(=O)O)cc2OC)cc(OC)c1O
InChIInChI=1S/C22H22O9/c1-27-15-9-14(10-16(28-2)21(15)26)6-8-20(25)31-22-17(29-3)11-13(5-7-19(23)24)12-18(22)30-4/h5-12,26H,1-4H3,(H,23,24)/b7-5+,8-6+
InChIKeyIVVFRNUSAZSFAX-KQQUZDAGSA-N
XLogP3.14
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 87453578
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045
[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 46834834
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 162822304
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
3-[4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoic acid
CID 67544922
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid
CID 69212456

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid (CID 174575354) is (E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)Oc2c(OC)cc(/C=C/C(=O)O)cc2OC)cc(OC)c1O.
What is the InChIKey of (E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is IVVFRNUSAZSFAX-KQQUZDAGSA-N. The full InChI is InChI=1S/C22H22O9/c1-27-15-9-14(10-16(28-2)21(15)26)6-8-20(25)31-22-17(29-3)11-13(5-7-19(23)24)12-18(22)30-4/h5-12,26H,1-4H3,(H,23,24)/b7-5+,8-6+.
What are the key properties of (E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 430.41 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 174575354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).