methyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate

C14H15NO3 — CID 54078372

IUPACmethyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate
SMILESCOC(=O)C(C#N)=CCCc1ccc(OC)cc1
InChIInChI=1S/C14H15NO3/c1-17-13-8-6-11(7-9-13)4-3-5-12(10-15)14(16)18-2/h5-9H,3-4H2,1-2H3
InChIKeyMLIHYHXCXPSDCM-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.25
Rot. Bonds5

About methyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate

methyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate (PubChem CID 54078372) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate
PubChem CID54078372
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate
SMILESCOC(=O)C(C#N)=CCCc1ccc(OC)cc1
InChIInChI=1S/C14H15NO3/c1-17-13-8-6-11(7-9-13)4-3-5-12(10-15)14(16)18-2/h5-9H,3-4H2,1-2H3
InChIKeyMLIHYHXCXPSDCM-UHFFFAOYSA-N
XLogP2.25
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838956
methyl (E)-2-cyano-5-pyrazin-2-ylpent-2-enoate
CID 131721341
(E)-5-(4-methoxyphenyl)-2-methylpent-2-en-1-ol
CID 10420524
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838932
(Z)-3-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801
methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate
CID 17138355
1-(4,4-diphenylbut-3-enyl)-4-methoxybenzene
CID 11415775
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-propan-2-ylprop-2-enamide
CID 108829528
ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108839075

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate?
The IUPAC name of methyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate (CID 54078372) is methyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate.
What is the SMILES notation for methyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate?
The canonical SMILES for methyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate is COC(=O)C(C#N)=CCCc1ccc(OC)cc1.
What is the InChIKey of methyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate?
The InChIKey is MLIHYHXCXPSDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-17-13-8-6-11(7-9-13)4-3-5-12(10-15)14(16)18-2/h5-9H,3-4H2,1-2H3.
What are the key properties of methyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate?
methyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate has a molecular weight of 245.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-(4-methoxyphenyl)pent-2-enoate is sourced from PubChem (CID 54078372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).