[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate

C20H15ClO6 — CID 141235372

IUPAC[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate
SMILESCCOC(=O)/C=C/c1cc2ccoc2c(O)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClO6/c1-2-25-16(22)8-5-13-11-14-9-10-26-18(14)17(23)19(13)27-20(24)12-3-6-15(21)7-4-12/h3-11,23H,2H2,1H3/b8-5+
InChIKeyDDCVAAQTOWYYRH-VMPITWQZSA-N
MW386.79 g/mol
LogP4.59
Rot. Bonds5

About [5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate

[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate (PubChem CID 141235372) has the molecular formula C20H15ClO6 and a molecular weight of 386.79 g/mol. Its IUPAC name is [5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate
PubChem CID141235372
Molecular FormulaC20H15ClO6
Molecular Weight386.79 g/mol
Exact Mass386.06
IUPAC Name[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate
SMILESCCOC(=O)/C=C/c1cc2ccoc2c(O)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClO6/c1-2-25-16(22)8-5-13-11-14-9-10-26-18(14)17(23)19(13)27-20(24)12-3-6-15(21)7-4-12/h3-11,23H,2H2,1H3/b8-5+
InChIKeyDDCVAAQTOWYYRH-VMPITWQZSA-N
XLogP4.59
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(7-methoxy-6-phenylmethoxy-1-benzofuran-5-yl)prop-2-enoate
CID 58433886
ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
CID 76832046
ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
CID 169480257
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169480515
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate
CID 82579891
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate?
The IUPAC name of [5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate (CID 141235372) is [5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate.
What is the SMILES notation for [5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate?
The canonical SMILES for [5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate is CCOC(=O)/C=C/c1cc2ccoc2c(O)c1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate?
The InChIKey is DDCVAAQTOWYYRH-VMPITWQZSA-N. The full InChI is InChI=1S/C20H15ClO6/c1-2-25-16(22)8-5-13-11-14-9-10-26-18(14)17(23)19(13)27-20(24)12-3-6-15(21)7-4-12/h3-11,23H,2H2,1H3/b8-5+.
What are the key properties of [5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate?
[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate has a molecular weight of 386.79 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-hydroxy-1-benzofuran-6-yl] 4-chlorobenzoate is sourced from PubChem (CID 141235372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).