[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate

C25H27NO5 — CID 1193381

IUPAC[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)c(OCC)c1
InChIInChI=1S/C25H27NO5/c1-6-29-22-15-17(14-19(16-26)23(27)30-7-2)8-13-21(22)31-24(28)18-9-11-20(12-10-18)25(3,4)5/h8-15H,6-7H2,1-5H3/b19-14+
InChIKeyFPSWXURWMFPDSQ-XMHGGMMESA-N
MW421.49 g/mol
LogP5.07
Rot. Bonds7

About [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate (PubChem CID 1193381) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate
PubChem CID1193381
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)c(OCC)c1
InChIInChI=1S/C25H27NO5/c1-6-29-22-15-17(14-19(16-26)23(27)30-7-2)8-13-21(22)31-24(28)18-9-11-20(12-10-18)25(3,4)5/h8-15H,6-7H2,1-5H3/b19-14+
InChIKeyFPSWXURWMFPDSQ-XMHGGMMESA-N
XLogP5.07
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.07
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'}

Analyze [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate
CID 1184617
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 2792257
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,5-dimethoxybenzoate
CID 4578053
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-ethoxybenzoate
CID 19176436
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176460
ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
CID 3467794
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate
CID 19172327
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 1193379
ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate
CID 19237109
[4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate
CID 23798572
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 1193371

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate?
The IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate (CID 1193381) is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate?
The canonical SMILES for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate is CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)c(OCC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate?
The InChIKey is FPSWXURWMFPDSQ-XMHGGMMESA-N. The full InChI is InChI=1S/C25H27NO5/c1-6-29-22-15-17(14-19(16-26)23(27)30-7-2)8-13-21(22)31-24(28)18-9-11-20(12-10-18)25(3,4)5/h8-15H,6-7H2,1-5H3/b19-14+.
What are the key properties of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate?
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate has a molecular weight of 421.49 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 1193381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).