ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate

C23H18N4O4 — CID 8814170

IUPACethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3cccc(-n4cnnn4)c3)o2)cc1
InChIInChI=1S/C23H18N4O4/c1-2-30-23(29)17-8-6-16(7-9-17)22-13-11-20(31-22)10-12-21(28)18-4-3-5-19(14-18)27-15-24-25-26-27/h3-15H,2H2,1H3/b12-10+
InChIKeySMEMNBSQZZIXMT-ZRDIBKRKSA-N
MW414.42 g/mol
LogP4.00
Rot. Bonds7

About ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate (PubChem CID 8814170) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate
PubChem CID8814170
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Nameethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3cccc(-n4cnnn4)c3)o2)cc1
InChIInChI=1S/C23H18N4O4/c1-2-30-23(29)17-8-6-16(7-9-17)22-13-11-20(31-22)10-12-21(28)18-4-3-5-19(14-18)27-15-24-25-26-27/h3-15H,2H2,1H3/b12-10+
InChIKeySMEMNBSQZZIXMT-ZRDIBKRKSA-N
XLogP4.00
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736125
ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736135
ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50887305
ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate
CID 4736129
(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 171352894
ethyl 4-[5-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 50872794
ethyl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1016221
3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3642662
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
CID 9058207
ethyl 4-[5-[[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1356210
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate (CID 8814170) is ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3cccc(-n4cnnn4)c3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate?
The InChIKey is SMEMNBSQZZIXMT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-2-30-23(29)17-8-6-16(7-9-17)22-13-11-20(31-22)10-12-21(28)18-4-3-5-19(14-18)27-15-24-25-26-27/h3-15H,2H2,1H3/b12-10+.
What are the key properties of ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate has a molecular weight of 414.42 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 8814170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).