ethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate

C28H31FO3 — CID 90710029

IUPACethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=C[C@@H]1C[C@]1(C)c1cc(-c2ccc(F)cc2)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C28H31FO3/c1-6-31-25(30)13-18(2)7-10-20-16-28(20,5)21-14-23(19-8-11-22(29)12-9-19)26-24(15-21)27(3,4)17-32-26/h7-15,20H,6,16-17H2,1-5H3/t20-,28+/m1/s1
InChIKeyKPCSGBYYVQGGAT-NGOKVRLYSA-N
MW434.55 g/mol
LogP6.51
Rot. Bonds6

About ethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate

ethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate (PubChem CID 90710029) has the molecular formula C28H31FO3 and a molecular weight of 434.55 g/mol. Its IUPAC name is ethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
PubChem CID90710029
Molecular FormulaC28H31FO3
Molecular Weight434.55 g/mol
Exact Mass434.23
IUPAC Nameethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=C[C@@H]1C[C@]1(C)c1cc(-c2ccc(F)cc2)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C28H31FO3/c1-6-31-25(30)13-18(2)7-10-20-16-28(20,5)21-14-23(19-8-11-22(29)12-9-19)26-24(15-21)27(3,4)17-32-26/h7-15,20H,6,16-17H2,1-5H3/t20-,28+/m1/s1
InChIKeyKPCSGBYYVQGGAT-NGOKVRLYSA-N
XLogP6.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate (CID 90710029) is ethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate is CCOC(=O)C=C(C)C=C[C@@H]1C[C@]1(C)c1cc(-c2ccc(F)cc2)c2c(c1)C(C)(C)CO2.
What is the InChIKey of ethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
The InChIKey is KPCSGBYYVQGGAT-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H31FO3/c1-6-31-25(30)13-18(2)7-10-20-16-28(20,5)21-14-23(19-8-11-22(29)12-9-19)26-24(15-21)27(3,4)17-32-26/h7-15,20H,6,16-17H2,1-5H3/t20-,28+/m1/s1.
What are the key properties of ethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
ethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate has a molecular weight of 434.55 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 90710029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).