3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid

C19H18O6 — CID 85250013

IUPAC3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(O)c(C=CC(=O)O)c(C=Cc2ccc(OC)c(O)c2)c1
InChIInChI=1S/C19H18O6/c1-24-14-10-13(15(16(20)11-14)6-8-19(22)23)5-3-12-4-7-18(25-2)17(21)9-12/h3-11,20-21H,1-2H3,(H,22,23)
InChIKeyRTUMOZRHJUSOKF-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.38
Rot. Bonds6

About 3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid

3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 85250013) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID85250013
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(O)c(C=CC(=O)O)c(C=Cc2ccc(OC)c(O)c2)c1
InChIInChI=1S/C19H18O6/c1-24-14-10-13(15(16(20)11-14)6-8-19(22)23)5-3-12-4-7-18(25-2)17(21)9-12/h3-11,20-21H,1-2H3,(H,22,23)
InChIKeyRTUMOZRHJUSOKF-UHFFFAOYSA-N
XLogP3.38
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
2-methoxy-5-[(Z)-2-phenylethenyl]phenol
CID 6473980
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzoic acid
CID 18991498
methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate
CID 141364395
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 66849635
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 155559259
1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553890
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-(3-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 22928735

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid (CID 85250013) is 3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid is COc1cc(O)c(C=CC(=O)O)c(C=Cc2ccc(OC)c(O)c2)c1.
What is the InChIKey of 3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is RTUMOZRHJUSOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-24-14-10-13(15(16(20)11-14)6-8-19(22)23)5-3-12-4-7-18(25-2)17(21)9-12/h3-11,20-21H,1-2H3,(H,22,23).
What are the key properties of 3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid?
3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 342.35 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 85250013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).