(E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

C27H23FO8 — CID 170438791

IUPAC(E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)OCc2ccc(/C(=C\c3ccc(O)c(OC)c3)C(=O)O)cc2F)ccc1O
InChIInChI=1S/C27H23FO8/c1-34-24-12-16(3-8-22(24)29)5-10-26(31)36-15-19-7-6-18(14-21(19)28)20(27(32)33)11-17-4-9-23(30)25(13-17)35-2/h3-14,29-30H,15H2,1-2H3,(H,32,33)/b10-5+,20-11+
InChIKeyPXIJQNVRWHPGKB-CEWXCCTESA-N
MW494.47 g/mol
LogP4.64
Rot. Bonds9

About (E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

(E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid (PubChem CID 170438791) has the molecular formula C27H23FO8 and a molecular weight of 494.47 g/mol. Its IUPAC name is (E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
PubChem CID170438791
Molecular FormulaC27H23FO8
Molecular Weight494.47 g/mol
Exact Mass494.14
IUPAC Name(E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)OCc2ccc(/C(=C\c3ccc(O)c(OC)c3)C(=O)O)cc2F)ccc1O
InChIInChI=1S/C27H23FO8/c1-34-24-12-16(3-8-22(24)29)5-10-26(31)36-15-19-7-6-18(14-21(19)28)20(27(32)33)11-17-4-9-23(30)25(13-17)35-2/h3-14,29-30H,15H2,1-2H3,(H,32,33)/b10-5+,20-11+
InChIKeyPXIJQNVRWHPGKB-CEWXCCTESA-N
XLogP4.64
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2,4-dichlorophenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4033006
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766313
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
(2-phenoxyphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7765917
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium
CID 54470093
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966303
(1E,6E)-1-(3-fluoro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551811

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid (CID 170438791) is (E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is COc1cc(/C=C/C(=O)OCc2ccc(/C(=C\c3ccc(O)c(OC)c3)C(=O)O)cc2F)ccc1O.
What is the InChIKey of (E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The InChIKey is PXIJQNVRWHPGKB-CEWXCCTESA-N. The full InChI is InChI=1S/C27H23FO8/c1-34-24-12-16(3-8-22(24)29)5-10-26(31)36-15-19-7-6-18(14-21(19)28)20(27(32)33)11-17-4-9-23(30)25(13-17)35-2/h3-14,29-30H,15H2,1-2H3,(H,32,33)/b10-5+,20-11+.
What are the key properties of (E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
(E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid has a molecular weight of 494.47 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-fluoro-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 170438791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).