methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate

C18H13NO4 — CID 8765861

IUPACmethyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H13NO4/c1-22-18(21)15-7-2-13(3-8-15)6-11-17(20)23-16-9-4-14(12-19)5-10-16/h2-11H,1H3/b11-6+
InChIKeyWAEZRTSXELMQSK-IZZDOVSWSA-N
MW307.31 g/mol
LogP2.96
Rot. Bonds4

About methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate (PubChem CID 8765861) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate
PubChem CID8765861
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Namemethyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H13NO4/c1-22-18(21)15-7-2-13(3-8-15)6-11-17(20)23-16-9-4-14(12-19)5-10-16/h2-11H,1H3/b11-6+
InChIKeyWAEZRTSXELMQSK-IZZDOVSWSA-N
XLogP2.96
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8501705
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8840169
(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
CID 54109812
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate
CID 145350914
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
methyl 4-[(E)-3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]benzoate
CID 8001269
methyl 4-[(E)-[(4-cyanophenyl)hydrazinylidene]methyl]benzoate
CID 46915929
CID 158937132
CID 158937132

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate (CID 8765861) is methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate?
The InChIKey is WAEZRTSXELMQSK-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H13NO4/c1-22-18(21)15-7-2-13(3-8-15)6-11-17(20)23-16-9-4-14(12-19)5-10-16/h2-11H,1H3/b11-6+.
What are the key properties of methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate has a molecular weight of 307.31 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 8765861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).