[4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate

C43H48O9 — CID 58152621

IUPAC[4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)C(C)Oc4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H48O9/c1-4-41(44)49-31-13-11-9-7-5-6-8-10-12-30-48-37-20-18-35(19-21-37)43(46)52-40-24-16-34(17-25-40)33-14-22-39(23-15-33)51-42(45)32(2)50-38-28-26-36(47-3)27-29-38/h4,14-29,32H,1,5-13,30-31H2,2-3H3
InChIKeyCVNDIVSHLCPPCF-UHFFFAOYSA-N
MW708.85 g/mol
LogP9.57
Rot. Bonds22

About [4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate

[4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate (PubChem CID 58152621) has the molecular formula C43H48O9 and a molecular weight of 708.85 g/mol. Its IUPAC name is [4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
PubChem CID58152621
Molecular FormulaC43H48O9
Molecular Weight708.85 g/mol
Exact Mass708.33
IUPAC Name[4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)C(C)Oc4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H48O9/c1-4-41(44)49-31-13-11-9-7-5-6-8-10-12-30-48-37-20-18-35(19-21-37)43(46)52-40-24-16-34(17-25-40)33-14-22-39(23-15-33)51-42(45)32(2)50-38-28-26-36(47-3)27-29-38/h4,14-29,32H,1,5-13,30-31H2,2-3H3
InChIKeyCVNDIVSHLCPPCF-UHFFFAOYSA-N
XLogP9.57
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.85
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate with MolForge

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Related Compounds

[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate
CID 91499835
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 121311027
(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
The IUPAC name of [4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate (CID 58152621) is [4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate.
What is the SMILES notation for [4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
The canonical SMILES for [4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate is C=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)C(C)Oc4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
The InChIKey is CVNDIVSHLCPPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48O9/c1-4-41(44)49-31-13-11-9-7-5-6-8-10-12-30-48-37-20-18-35(19-21-37)43(46)52-40-24-16-34(17-25-40)33-14-22-39(23-15-33)51-42(45)32(2)50-38-28-26-36(47-3)27-29-38/h4,14-29,32H,1,5-13,30-31H2,2-3H3.
What are the key properties of [4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
[4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate has a molecular weight of 708.85 g/mol, XLogP of 9.57, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate is sourced from PubChem (CID 58152621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).