ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate

C26H32O5 — CID 74018138

IUPACethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate
SMILESCCOC(=O)CCCCC(C=Cc1ccccc1O)Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C26H32O5/c1-3-30-25(28)12-8-5-9-20(13-16-22-10-6-7-11-24(22)27)19-21-14-17-23(18-15-21)26(29)31-4-2/h6-7,10-11,13-18,20,27H,3-5,8-9,12,19H2,1-2H3
InChIKeyUMJAFURPZIZICE-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.56
Rot. Bonds12

About ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate

ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate (PubChem CID 74018138) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate
PubChem CID74018138
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Nameethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate
SMILESCCOC(=O)CCCCC(C=Cc1ccccc1O)Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C26H32O5/c1-3-30-25(28)12-8-5-9-20(13-16-22-10-6-7-11-24(22)27)19-21-14-17-23(18-15-21)26(29)31-4-2/h6-7,10-11,13-18,20,27H,3-5,8-9,12,19H2,1-2H3
InChIKeyUMJAFURPZIZICE-UHFFFAOYSA-N
XLogP5.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate 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

ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate
CID 59210742
4-[2-[(E)-2-(2-butoxyphenyl)ethenyl]-6-carboxyhexyl]benzoic acid
CID 59210618
ethyl 4-[2-[(E)-2-[2-[5-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]pentoxy]phenyl]ethenyl]-7-methyloctyl]benzoate;propane
CID 142049522
methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate
CID 20764278
4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid
CID 59210706
2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid
CID 19755648
methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
CID 72531533
methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 59437413
4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 59210586
ethyl 4-[2-(2-hydroxyphenyl)-1-phenylethenoxy]butanoate
CID 54544390
4-[6-carboxy-2-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]hexyl]benzoic acid
CID 19755689
ethane;2-[(E)-5-(1-ethylcyclopropyl)-3-[(4-methylphenyl)methyl]pent-1-enyl]phenol
CID 91453586

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate?
The IUPAC name of ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate (CID 74018138) is ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate.
What is the SMILES notation for ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate?
The canonical SMILES for ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate is CCOC(=O)CCCCC(C=Cc1ccccc1O)Cc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate?
The InChIKey is UMJAFURPZIZICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5/c1-3-30-25(28)12-8-5-9-20(13-16-22-10-6-7-11-24(22)27)19-21-14-17-23(18-15-21)26(29)31-4-2/h6-7,10-11,13-18,20,27H,3-5,8-9,12,19H2,1-2H3.
What are the key properties of ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate?
ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate has a molecular weight of 424.54 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate is sourced from PubChem (CID 74018138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).