[4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate

C24H18O5 — CID 142022090

IUPAC[4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
SMILESC=C1OC(=O)c2cc(C(=O)Oc3ccc(C(C)c4ccc(O)cc4)cc3)ccc21
InChIInChI=1S/C24H18O5/c1-14(16-3-8-19(25)9-4-16)17-5-10-20(11-6-17)29-23(26)18-7-12-21-15(2)28-24(27)22(21)13-18/h3-14,25H,2H2,1H3
InChIKeyYYLDWQBHGTXIFA-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.90
Rot. Bonds4

About [4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate

[4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate (PubChem CID 142022090) has the molecular formula C24H18O5 and a molecular weight of 386.40 g/mol. Its IUPAC name is [4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
PubChem CID142022090
Molecular FormulaC24H18O5
Molecular Weight386.40 g/mol
Exact Mass386.12
IUPAC Name[4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
SMILESC=C1OC(=O)c2cc(C(=O)Oc3ccc(C(C)c4ccc(O)cc4)cc3)ccc21
InChIInChI=1S/C24H18O5/c1-14(16-3-8-19(25)9-4-16)17-5-10-20(11-6-17)29-23(26)18-7-12-21-15(2)28-24(27)22(21)13-18/h3-14,25H,2H2,1H3
InChIKeyYYLDWQBHGTXIFA-UHFFFAOYSA-N
XLogP4.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
CID 91132241
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 89404579
[4-[1-(4-hydroxyphenyl)ethyl]phenyl] 4-formylbenzoate
CID 89068423
[4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 140945683
(1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
CID 118545018
[4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 102479836
CID 174076604
CID 174076604
2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 146653316
(1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate
CID 54004932
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 166171269
(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16548295

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate?
The IUPAC name of [4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate (CID 142022090) is [4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate is C=C1OC(=O)c2cc(C(=O)Oc3ccc(C(C)c4ccc(O)cc4)cc3)ccc21.
What is the InChIKey of [4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate?
The InChIKey is YYLDWQBHGTXIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O5/c1-14(16-3-8-19(25)9-4-16)17-5-10-20(11-6-17)29-23(26)18-7-12-21-15(2)28-24(27)22(21)13-18/h3-14,25H,2H2,1H3.
What are the key properties of [4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate?
[4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 142022090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).