(E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal

C22H23FO3 — CID 22404359

IUPAC(E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal
SMILESCC(C)c1c(/C=C/C=O)c(-c2ccc(F)cc2)c(O)c2c1CC(C)(C)O2
InChIInChI=1S/C22H23FO3/c1-13(2)18-16(6-5-11-24)19(14-7-9-15(23)10-8-14)20(25)21-17(18)12-22(3,4)26-21/h5-11,13,25H,12H2,1-4H3/b6-5+
InChIKeyGSEYDNWIDZYDRU-AATRIKPKSA-N
MW354.42 g/mol
LogP5.25
Rot. Bonds4

About (E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal

(E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal (PubChem CID 22404359) has the molecular formula C22H23FO3 and a molecular weight of 354.42 g/mol. Its IUPAC name is (E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal
PubChem CID22404359
Molecular FormulaC22H23FO3
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name(E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal
SMILESCC(C)c1c(/C=C/C=O)c(-c2ccc(F)cc2)c(O)c2c1CC(C)(C)O2
InChIInChI=1S/C22H23FO3/c1-13(2)18-16(6-5-11-24)19(14-7-9-15(23)10-8-14)20(25)21-17(18)12-22(3,4)26-21/h5-11,13,25H,12H2,1-4H3/b6-5+
InChIKeyGSEYDNWIDZYDRU-AATRIKPKSA-N
XLogP5.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal
CID 15924228
(E)-3-[5-(4-fluorophenyl)-2-oxo-7-propan-2-yl-1,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]prop-2-enal
CID 15018295
3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal
CID 54563451
5-(4-fluorophenyl)-2,2-dimethyl-4-oxo-7-propan-2-yl-3H-chromene-6-carbaldehyde
CID 58003023
4-chloro-2-(4-fluorophenyl)-3-hydroxy-6-propan-2-ylbenzaldehyde
CID 23352465
3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal
CID 54526258
(E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal
CID 88508239
3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
CID 173371963
1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 123707101
3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
CID 173371968
(E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal
CID 14513888
(E)-3-[4-phenyl-2,5-di(propan-2-yl)thiophen-3-yl]prop-2-enal
CID 134923985

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal?
The IUPAC name of (E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal (CID 22404359) is (E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal?
The canonical SMILES for (E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal is CC(C)c1c(/C=C/C=O)c(-c2ccc(F)cc2)c(O)c2c1CC(C)(C)O2.
What is the InChIKey of (E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal?
The InChIKey is GSEYDNWIDZYDRU-AATRIKPKSA-N. The full InChI is InChI=1S/C22H23FO3/c1-13(2)18-16(6-5-11-24)19(14-7-9-15(23)10-8-14)20(25)21-17(18)12-22(3,4)26-21/h5-11,13,25H,12H2,1-4H3/b6-5+.
What are the key properties of (E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal?
(E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal has a molecular weight of 354.42 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal is sourced from PubChem (CID 22404359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).