ethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate

C19H18FNO3 — CID 88991863

IUPACethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESC=Cc1cc2c(cc1N)OC(c1ccc(F)cc1)C2C(=O)OCC
InChIInChI=1S/C19H18FNO3/c1-3-11-9-14-16(10-15(11)21)24-18(17(14)19(22)23-4-2)12-5-7-13(20)8-6-12/h3,5-10,17-18H,1,4,21H2,2H3
InChIKeyVCUWETJUFMKHJP-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.83
Rot. Bonds4

About ethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate

ethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 88991863) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is ethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID88991863
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Nameethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESC=Cc1cc2c(cc1N)OC(c1ccc(F)cc1)C2C(=O)OCC
InChIInChI=1S/C19H18FNO3/c1-3-11-9-14-16(10-15(11)21)24-18(17(14)19(22)23-4-2)12-5-7-13(20)8-6-12/h3,5-10,17-18H,1,4,21H2,2H3
InChIKeyVCUWETJUFMKHJP-UHFFFAOYSA-N
XLogP3.83
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate (CID 88991863) is ethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate is C=Cc1cc2c(cc1N)OC(c1ccc(F)cc1)C2C(=O)OCC.
What is the InChIKey of ethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is VCUWETJUFMKHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-3-11-9-14-16(10-15(11)21)24-18(17(14)19(22)23-4-2)12-5-7-13(20)8-6-12/h3,5-10,17-18H,1,4,21H2,2H3.
What are the key properties of ethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
ethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-ethenyl-2-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 88991863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).