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

C20H17NO5 — CID 6524660

IUPAC[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
SMILESCCOC(=O)/C(C#N)=C/c1ccccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H17NO5/c1-3-25-19(22)16(13-21)12-15-6-4-5-7-18(15)26-20(23)14-8-10-17(24-2)11-9-14/h4-12H,3H2,1-2H3/b16-12+
InChIKeyGOYPABYKTNRMKS-FOWTUZBSSA-N
MW351.36 g/mol
LogP3.38
Rot. Bonds6

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

[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate (PubChem CID 6524660) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is [2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
PubChem CID6524660
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
SMILESCCOC(=O)/C(C#N)=C/c1ccccc1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H17NO5/c1-3-25-19(22)16(13-21)12-15-6-4-5-7-18(15)26-20(23)14-8-10-17(24-2)11-9-14/h4-12H,3H2,1-2H3/b16-12+
InChIKeyGOYPABYKTNRMKS-FOWTUZBSSA-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-methoxybenzoate
CID 19195002
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19172210
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate
CID 19172327
ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 13295310
methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 18230155
[4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206848
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,5-dimethoxybenzoate
CID 4578053
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate (CID 6524660) is [2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate is CCOC(=O)/C(C#N)=C/c1ccccc1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
The InChIKey is GOYPABYKTNRMKS-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H17NO5/c1-3-25-19(22)16(13-21)12-15-6-4-5-7-18(15)26-20(23)14-8-10-17(24-2)11-9-14/h4-12H,3H2,1-2H3/b16-12+.
What are the key properties of [2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
[2-[(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 [2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 6524660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).