[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate

C26H21NO5 — CID 19172327

IUPAC[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C26H21NO5/c1-3-31-25(28)22(17-27)15-18-9-14-23(24(16-18)30-2)32-26(29)21-12-10-20(11-13-21)19-7-5-4-6-8-19/h4-16H,3H2,1-2H3/b22-15+
InChIKeyHOMNIJKPVSWEDC-PXLXIMEGSA-N
MW427.46 g/mol
LogP5.05
Rot. Bonds7

About [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate (PubChem CID 19172327) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate
PubChem CID19172327
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C26H21NO5/c1-3-31-25(28)22(17-27)15-18-9-14-23(24(16-18)30-2)32-26(29)21-12-10-20(11-13-21)19-7-5-4-6-8-19/h4-16H,3H2,1-2H3/b22-15+
InChIKeyHOMNIJKPVSWEDC-PXLXIMEGSA-N
XLogP5.05
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.05
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

[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-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19172210
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,5-dimethoxybenzoate
CID 4578053
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89086125
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 19175619
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-tert-butylbenzoate
CID 1193381
[4-[2-cyano-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 3271004
ethyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-methylphenyl)propanoyloxy]phenyl]prop-2-enoate
CID 19220606
2-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 6209418
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate?
The IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate (CID 19172327) is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate?
The canonical SMILES for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate is CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)c(OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate?
The InChIKey is HOMNIJKPVSWEDC-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H21NO5/c1-3-31-25(28)22(17-27)15-18-9-14-23(24(16-18)30-2)32-26(29)21-12-10-20(11-13-21)19-7-5-4-6-8-19/h4-16H,3H2,1-2H3/b22-15+.
What are the key properties of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate?
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate has a molecular weight of 427.46 g/mol, XLogP of 5.05, 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-methoxyphenyl] 4-phenylbenzoate is sourced from PubChem (CID 19172327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).