3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid

C21H22O8 — CID 87118330

IUPAC3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid
SMILESCOc1cc(C=CC(=O)c2c(C)c(C)c(C(=O)O)c(OC)c2O)cc(OC)c1O
InChIInChI=1S/C21H22O8/c1-10-11(2)17(21(25)26)20(29-5)19(24)16(10)13(22)7-6-12-8-14(27-3)18(23)15(9-12)28-4/h6-9,23-24H,1-5H3,(H,25,26)
InChIKeyORGWAHMDAYMJSE-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.33
Rot. Bonds7

About 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid

3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid (PubChem CID 87118330) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid
PubChem CID87118330
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid
SMILESCOc1cc(C=CC(=O)c2c(C)c(C)c(C(=O)O)c(OC)c2O)cc(OC)c1O
InChIInChI=1S/C21H22O8/c1-10-11(2)17(21(25)26)20(29-5)19(24)16(10)13(22)7-6-12-8-14(27-3)18(23)15(9-12)28-4/h6-9,23-24H,1-5H3,(H,25,26)
InChIKeyORGWAHMDAYMJSE-UHFFFAOYSA-N
XLogP3.33
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid
CID 86599972
(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8853497
(Z)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529712
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
(E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5270541
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 132536610
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
(E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 143913926
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123132176
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid?
The IUPAC name of 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid (CID 87118330) is 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid.
What is the SMILES notation for 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid?
The canonical SMILES for 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid is COc1cc(C=CC(=O)c2c(C)c(C)c(C(=O)O)c(OC)c2O)cc(OC)c1O.
What is the InChIKey of 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid?
The InChIKey is ORGWAHMDAYMJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O8/c1-10-11(2)17(21(25)26)20(29-5)19(24)16(10)13(22)7-6-12-8-14(27-3)18(23)15(9-12)28-4/h6-9,23-24H,1-5H3,(H,25,26).
What are the key properties of 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid?
3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid has a molecular weight of 402.40 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid is sourced from PubChem (CID 87118330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).