[4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate

C49H65NO6 — CID 101017915

IUPAC[4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCCCCCn4cc(C)c(C)c4)cc3)cc2)cc1
InChIInChI=1S/C49H65NO6/c1-4-48(51)55-37-21-17-13-8-5-7-11-15-20-36-54-46-30-26-44(27-31-46)49(52)56-47-32-24-43(25-33-47)42-22-28-45(29-23-42)53-35-19-16-12-9-6-10-14-18-34-50-38-40(2)41(3)39-50/h4,22-33,38-39H,1,5-21,34-37H2,2-3H3
InChIKeyKHDNAKZCVKTGIX-UHFFFAOYSA-N
MW764.06 g/mol
LogP12.81
Rot. Bonds29

About [4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate

[4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate (PubChem CID 101017915) has the molecular formula C49H65NO6 and a molecular weight of 764.06 g/mol. Its IUPAC name is [4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
PubChem CID101017915
Molecular FormulaC49H65NO6
Molecular Weight764.06 g/mol
Exact Mass763.48
IUPAC Name[4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCCCCCn4cc(C)c(C)c4)cc3)cc2)cc1
InChIInChI=1S/C49H65NO6/c1-4-48(51)55-37-21-17-13-8-5-7-11-15-20-36-54-46-30-26-44(27-31-46)49(52)56-47-32-24-43(25-33-47)42-22-28-45(29-23-42)53-35-19-16-12-9-6-10-14-18-34-50-38-40(2)41(3)39-50/h4,22-33,38-39H,1,5-21,34-37H2,2-3H3
InChIKeyKHDNAKZCVKTGIX-UHFFFAOYSA-N
XLogP12.81
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.06
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[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
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
(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
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate
CID 91499835

Frequently Asked Questions

What is the IUPAC name of [4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
The IUPAC name of [4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate (CID 101017915) is [4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate.
What is the SMILES notation for [4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
The canonical SMILES for [4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate is C=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCCCCCn4cc(C)c(C)c4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
The InChIKey is KHDNAKZCVKTGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H65NO6/c1-4-48(51)55-37-21-17-13-8-5-7-11-15-20-36-54-46-30-26-44(27-31-46)49(52)56-47-32-24-43(25-33-47)42-22-28-45(29-23-42)53-35-19-16-12-9-6-10-14-18-34-50-38-40(2)41(3)39-50/h4,22-33,38-39H,1,5-21,34-37H2,2-3H3.
What are the key properties of [4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
[4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate has a molecular weight of 764.06 g/mol, XLogP of 12.81, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[10-(3,4-dimethylpyrrol-1-yl)decoxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate is sourced from PubChem (CID 101017915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).