[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate

C20H17NO5 — CID 19195002

IUPAC[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C20H17NO5/c1-3-25-19(22)16(13-21)11-14-5-4-6-18(12-14)26-20(23)15-7-9-17(24-2)10-8-15/h4-12H,3H2,1-2H3/b16-11+
InChIKeyYYAISOCNBKSOBQ-LFIBNONCSA-N
MW351.36 g/mol
LogP3.38
Rot. Bonds6

About [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate

[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate (PubChem CID 19195002) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
PubChem CID19195002
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C20H17NO5/c1-3-25-19(22)16(13-21)11-14-5-4-6-18(12-14)26-20(23)15-7-9-17(24-2)10-8-15/h4-12H,3H2,1-2H3/b16-11+
InChIKeyYYAISOCNBKSOBQ-LFIBNONCSA-N
XLogP3.38
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195053
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195283
ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
CID 19204004
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19172210
[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 6524660
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
CID 19194972
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4,5-dibromothiophene-2-carboxylate
CID 19197504
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
CID 7317179

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate (CID 19195002) is [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate is CCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
The InChIKey is YYAISOCNBKSOBQ-LFIBNONCSA-N. The full InChI is InChI=1S/C20H17NO5/c1-3-25-19(22)16(13-21)11-14-5-4-6-18(12-14)26-20(23)15-7-9-17(24-2)10-8-15/h4-12H,3H2,1-2H3/b16-11+.
What are the key properties of [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate has a molecular weight of 351.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 19195002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).