[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate

C16H17NO4 — CID 19204209

IUPAC[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)CC(C)C)c1
InChIInChI=1S/C16H17NO4/c1-11(2)7-15(18)21-14-6-4-5-12(9-14)8-13(10-17)16(19)20-3/h4-6,8-9,11H,7H2,1-3H3/b13-8+
InChIKeyWUBKIGTZSNSSBI-MDWZMJQESA-N
MW287.32 g/mol
LogP2.72
Rot. Bonds5

About [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate

[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate (PubChem CID 19204209) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate
PubChem CID19204209
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)CC(C)C)c1
InChIInChI=1S/C16H17NO4/c1-11(2)7-15(18)21-14-6-4-5-12(9-14)8-13(10-17)16(19)20-3/h4-6,8-9,11H,7H2,1-3H3/b13-8+
InChIKeyWUBKIGTZSNSSBI-MDWZMJQESA-N
XLogP2.72
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196942
methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
CID 19197240
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
CID 19194972
methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)acetyl]oxyphenyl]-2-cyanoprop-2-enoate
CID 19196884
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068
methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate
CID 19194813
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
CID 19204004
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195446
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537285

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate?
The IUPAC name of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate (CID 19204209) is [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate.
What is the SMILES notation for [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate?
The canonical SMILES for [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate is COC(=O)/C(C#N)=C/c1cccc(OC(=O)CC(C)C)c1.
What is the InChIKey of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate?
The InChIKey is WUBKIGTZSNSSBI-MDWZMJQESA-N. The full InChI is InChI=1S/C16H17NO4/c1-11(2)7-15(18)21-14-6-4-5-12(9-14)8-13(10-17)16(19)20-3/h4-6,8-9,11H,7H2,1-3H3/b13-8+.
What are the key properties of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate?
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate has a molecular weight of 287.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate is sourced from PubChem (CID 19204209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).