(E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal

C21H19FO2 — CID 88508239

IUPAC(E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal
SMILESCc1ccc(C(C)C)c2c(/C=C/C=O)c(-c3ccc(F)cc3)oc12
InChIInChI=1S/C21H19FO2/c1-13(2)17-11-6-14(3)20-19(17)18(5-4-12-23)21(24-20)15-7-9-16(22)10-8-15/h4-13H,1-3H3/b5-4+
InChIKeyRTUXTUGEADNNPQ-SNAWJCMRSA-N
MW322.38 g/mol
LogP5.88
Rot. Bonds4

About (E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal

(E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal (PubChem CID 88508239) has the molecular formula C21H19FO2 and a molecular weight of 322.38 g/mol. Its IUPAC name is (E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal
PubChem CID88508239
Molecular FormulaC21H19FO2
Molecular Weight322.38 g/mol
Exact Mass322.14
IUPAC Name(E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal
SMILESCc1ccc(C(C)C)c2c(/C=C/C=O)c(-c3ccc(F)cc3)oc12
InChIInChI=1S/C21H19FO2/c1-13(2)17-11-6-14(3)20-19(17)18(5-4-12-23)21(24-20)15-7-9-16(22)10-8-15/h4-13H,1-3H3/b5-4+
InChIKeyRTUXTUGEADNNPQ-SNAWJCMRSA-N
XLogP5.88
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.38
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal?
The IUPAC name of (E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal (CID 88508239) is (E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal?
The canonical SMILES for (E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal is Cc1ccc(C(C)C)c2c(/C=C/C=O)c(-c3ccc(F)cc3)oc12.
What is the InChIKey of (E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal?
The InChIKey is RTUXTUGEADNNPQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H19FO2/c1-13(2)17-11-6-14(3)20-19(17)18(5-4-12-23)21(24-20)15-7-9-16(22)10-8-15/h4-13H,1-3H3/b5-4+.
What are the key properties of (E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal?
(E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal has a molecular weight of 322.38 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal is sourced from PubChem (CID 88508239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).