methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate

C19H15NO5 — CID 8501705

IUPACmethyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Oc2ccc(C#N)cc2OC)cc1
InChIInChI=1S/C19H15NO5/c1-23-17-11-14(12-20)5-9-16(17)25-18(21)10-6-13-3-7-15(8-4-13)19(22)24-2/h3-11H,1-2H3/b10-6+
InChIKeyCNZPWLUSMAOSAI-UXBLZVDNSA-N
MW337.33 g/mol
LogP2.97
Rot. Bonds5

About methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate (PubChem CID 8501705) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
PubChem CID8501705
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Namemethyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Oc2ccc(C#N)cc2OC)cc1
InChIInChI=1S/C19H15NO5/c1-23-17-11-14(12-20)5-9-16(17)25-18(21)10-6-13-3-7-15(8-4-13)19(22)24-2/h3-11H,1-2H3/b10-6+
InChIKeyCNZPWLUSMAOSAI-UXBLZVDNSA-N
XLogP2.97
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
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

methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate
CID 8765861
methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate
CID 26213210
(4-cyano-2-methoxyphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2715605
(4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 26892097
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
(4-cyano-2-methoxyphenyl) (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18278969
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8840169

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate (CID 8501705) is methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Oc2ccc(C#N)cc2OC)cc1.
What is the InChIKey of methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate?
The InChIKey is CNZPWLUSMAOSAI-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H15NO5/c1-23-17-11-14(12-20)5-9-16(17)25-18(21)10-6-13-3-7-15(8-4-13)19(22)24-2/h3-11H,1-2H3/b10-6+.
What are the key properties of methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate has a molecular weight of 337.33 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 8501705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).