(E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid

C26H18F2O5 — CID 118737797

IUPAC(E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2c(F)cc(O)cc2oc1=O
InChIInChI=1S/C26H18F2O5/c1-14-10-17(27)7-8-19(14)24-20(11-16-4-2-15(3-5-16)6-9-23(30)31)25-21(28)12-18(29)13-22(25)33-26(24)32/h2-10,12-13,29H,11H2,1H3,(H,30,31)/b9-6+
InChIKeyGEMJCFOWLWNFJD-RMKNXTFCSA-N
MW448.42 g/mol
LogP5.44
Rot. Bonds5

About (E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 118737797) has the molecular formula C26H18F2O5 and a molecular weight of 448.42 g/mol. Its IUPAC name is (E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID118737797
Molecular FormulaC26H18F2O5
Molecular Weight448.42 g/mol
Exact Mass448.11
IUPAC Name(E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2c(F)cc(O)cc2oc1=O
InChIInChI=1S/C26H18F2O5/c1-14-10-17(27)7-8-19(14)24-20(11-16-4-2-15(3-5-16)6-9-23(30)31)25-21(28)12-18(29)13-22(25)33-26(24)32/h2-10,12-13,29H,11H2,1H3,(H,30,31)/b9-6+
InChIKeyGEMJCFOWLWNFJD-RMKNXTFCSA-N
XLogP5.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
CID 118737792
(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid
CID 118737796
(E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 46916593
(E)-3-[4-[3-(4-fluoro-2-methylphenyl)-2-oxochromen-4-yl]oxyphenyl]prop-2-enoic acid
CID 118737807
(E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 139356947
(E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 118737782
3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
CID 75253392
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
7-hydroxy-3-(4-hydroxy-2-methylphenyl)-4-methylchromen-2-one
CID 89042295
(E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid
CID 10617123
(E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 146187399
(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid
CID 58740600

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid (CID 118737797) is (E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid is Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2c(F)cc(O)cc2oc1=O.
What is the InChIKey of (E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is GEMJCFOWLWNFJD-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H18F2O5/c1-14-10-17(27)7-8-19(14)24-20(11-16-4-2-15(3-5-16)6-9-23(30)31)25-21(28)12-18(29)13-22(25)33-26(24)32/h2-10,12-13,29H,11H2,1H3,(H,30,31)/b9-6+.
What are the key properties of (E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 448.42 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118737797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).