methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate

C34H40O5 — CID 20764278

IUPACmethyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate
SMILESCOC(=O)CCCC(/C=C/c1ccccc1OCCCCCc1ccccc1)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C34H40O5/c1-37-33(35)18-11-15-28(26-29-20-23-31(24-21-29)34(36)38-2)19-22-30-16-8-9-17-32(30)39-25-10-4-7-14-27-12-5-3-6-13-27/h3,5-6,8-9,12-13,16-17,19-24,28H,4,7,10-11,14-15,18,25-26H2,1-2H3/b22-19+
InChIKeyXORSZCVWHFHZCG-ZBJSNUHESA-N
MW528.69 g/mol
LogP7.48
Rot. Bonds16

About methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate

methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate (PubChem CID 20764278) has the molecular formula C34H40O5 and a molecular weight of 528.69 g/mol. Its IUPAC name is methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate
PubChem CID20764278
Molecular FormulaC34H40O5
Molecular Weight528.69 g/mol
Exact Mass528.29
IUPAC Namemethyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate
SMILESCOC(=O)CCCC(/C=C/c1ccccc1OCCCCCc1ccccc1)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C34H40O5/c1-37-33(35)18-11-15-28(26-29-20-23-31(24-21-29)34(36)38-2)19-22-30-16-8-9-17-32(30)39-25-10-4-7-14-27-12-5-3-6-13-27/h3,5-6,8-9,12-13,16-17,19-24,28H,4,7,10-11,14-15,18,25-26H2,1-2H3/b22-19+
InChIKeyXORSZCVWHFHZCG-ZBJSNUHESA-N
XLogP7.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate with MolForge

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Related Compounds

methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
CID 68707204
methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate
CID 20764283
methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 59437413
methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
CID 72531533
4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid
CID 123773320
methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate
CID 59180536
methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate
CID 23118876
4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
CID 141176390
4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid
CID 68709405
4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
CID 68660820
ethyl 4-[7-ethoxy-7-oxo-2-[(E)-2-[3-(5-phenylpentoxy)-2-pyridinyl]ethenyl]heptyl]benzoate
CID 59210742

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate?
The IUPAC name of methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate (CID 20764278) is methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate.
What is the SMILES notation for methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate?
The canonical SMILES for methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate is COC(=O)CCCC(/C=C/c1ccccc1OCCCCCc1ccccc1)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate?
The InChIKey is XORSZCVWHFHZCG-ZBJSNUHESA-N. The full InChI is InChI=1S/C34H40O5/c1-37-33(35)18-11-15-28(26-29-20-23-31(24-21-29)34(36)38-2)19-22-30-16-8-9-17-32(30)39-25-10-4-7-14-27-12-5-3-6-13-27/h3,5-6,8-9,12-13,16-17,19-24,28H,4,7,10-11,14-15,18,25-26H2,1-2H3/b22-19+.
What are the key properties of methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate?
methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate has a molecular weight of 528.69 g/mol, XLogP of 7.48, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate is sourced from PubChem (CID 20764278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).