methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate

C35H42O5 — CID 20764283

IUPACmethyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate
SMILESCOC(=O)CCCCC(/C=C/c1ccccc1OCCCCCc1ccccc1)Cc1ccccc1C(=O)OC
InChIInChI=1S/C35H42O5/c1-38-34(36)23-13-8-18-29(27-31-20-9-11-21-32(31)35(37)39-2)24-25-30-19-10-12-22-33(30)40-26-14-4-7-17-28-15-5-3-6-16-28/h3,5-6,9-12,15-16,19-22,24-25,29H,4,7-8,13-14,17-18,23,26-27H2,1-2H3/b25-24+
InChIKeyBUWCNIPIVRHWFZ-OCOZRVBESA-N
MW542.72 g/mol
LogP7.87
Rot. Bonds17

About methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate

methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate (PubChem CID 20764283) has the molecular formula C35H42O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate
PubChem CID20764283
Molecular FormulaC35H42O5
Molecular Weight542.72 g/mol
Exact Mass542.30
IUPAC Namemethyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate
SMILESCOC(=O)CCCCC(/C=C/c1ccccc1OCCCCCc1ccccc1)Cc1ccccc1C(=O)OC
InChIInChI=1S/C35H42O5/c1-38-34(36)23-13-8-18-29(27-31-20-9-11-21-32(31)35(37)39-2)24-25-30-19-10-12-22-33(30)40-26-14-4-7-17-28-15-5-3-6-16-28/h3,5-6,9-12,15-16,19-22,24-25,29H,4,7-8,13-14,17-18,23,26-27H2,1-2H3/b25-24+
InChIKeyBUWCNIPIVRHWFZ-OCOZRVBESA-N
XLogP7.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate with MolForge

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Related Compounds

methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate
CID 20764278
methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate
CID 23118876
methyl 4-[(Z)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
CID 68707204
4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 59437413
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 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
CID 72531533
4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
CID 141176390
4-[(E)-2-(2-bromoethyl)-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]-2-methylbenzoic acid
CID 68706031
4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid
CID 59210706
dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate
CID 59210595

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate?
The IUPAC name of methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate (CID 20764283) is methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate.
What is the SMILES notation for methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate?
The canonical SMILES for methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate is COC(=O)CCCCC(/C=C/c1ccccc1OCCCCCc1ccccc1)Cc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate?
The InChIKey is BUWCNIPIVRHWFZ-OCOZRVBESA-N. The full InChI is InChI=1S/C35H42O5/c1-38-34(36)23-13-8-18-29(27-31-20-9-11-21-32(31)35(37)39-2)24-25-30-19-10-12-22-33(30)40-26-14-4-7-17-28-15-5-3-6-16-28/h3,5-6,9-12,15-16,19-22,24-25,29H,4,7-8,13-14,17-18,23,26-27H2,1-2H3/b25-24+.
What are the key properties of methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate?
methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate has a molecular weight of 542.72 g/mol, XLogP of 7.87, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate is sourced from PubChem (CID 20764283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).