methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate

C34H38O6 — CID 22954472

IUPACmethyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate
SMILESC=CCc1ccccc1OC(CCc1ccc(CCC(Oc2ccccc2CC=C)C(=O)OC)cc1)C(=O)OC
InChIInChI=1S/C34H38O6/c1-5-11-27-13-7-9-15-29(27)39-31(33(35)37-3)23-21-25-17-19-26(20-18-25)22-24-32(34(36)38-4)40-30-16-10-8-14-28(30)12-6-2/h5-10,13-20,31-32H,1-2,11-12,21-24H2,3-4H3
InChIKeyIOGUZFVUJASVNE-UHFFFAOYSA-N
MW542.67 g/mol
LogP6.25
Rot. Bonds16

About methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate

methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate (PubChem CID 22954472) has the molecular formula C34H38O6 and a molecular weight of 542.67 g/mol. Its IUPAC name is methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate
PubChem CID22954472
Molecular FormulaC34H38O6
Molecular Weight542.67 g/mol
Exact Mass542.27
IUPAC Namemethyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate
SMILESC=CCc1ccccc1OC(CCc1ccc(CCC(Oc2ccccc2CC=C)C(=O)OC)cc1)C(=O)OC
InChIInChI=1S/C34H38O6/c1-5-11-27-13-7-9-15-29(27)39-31(33(35)37-3)23-21-25-17-19-26(20-18-25)22-24-32(34(36)38-4)40-30-16-10-8-14-28(30)12-6-2/h5-10,13-20,31-32H,1-2,11-12,21-24H2,3-4H3
InChIKeyIOGUZFVUJASVNE-UHFFFAOYSA-N
XLogP6.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate with MolForge

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Related Compounds

methyl 2-(2-prop-2-enylphenoxy)butanoate
CID 59918636
methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate
CID 81092362
(3R)-3-(2-prop-2-enylphenoxy)butanoic acid
CID 103547954
1-(2-prop-2-enylphenoxy)propan-1-ol
CID 70371312
1-(4-methylphenyl)-2-(2-prop-2-enylphenoxy)propan-1-one
CID 62034186
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate
CID 79622880
methyl 4-(2-prop-2-enylphenoxy)butanoate
CID 43608103
N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid
CID 12807425
N-(2-methoxyethyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 2072678
bis(2-prop-2-enylphenyl) hydrogen phosphate
CID 68656699
2-(2-prop-2-enylphenoxy)propanenitrile
CID 13355012

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate?
The IUPAC name of methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate (CID 22954472) is methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate.
What is the SMILES notation for methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate?
The canonical SMILES for methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate is C=CCc1ccccc1OC(CCc1ccc(CCC(Oc2ccccc2CC=C)C(=O)OC)cc1)C(=O)OC.
What is the InChIKey of methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate?
The InChIKey is IOGUZFVUJASVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O6/c1-5-11-27-13-7-9-15-29(27)39-31(33(35)37-3)23-21-25-17-19-26(20-18-25)22-24-32(34(36)38-4)40-30-16-10-8-14-28(30)12-6-2/h5-10,13-20,31-32H,1-2,11-12,21-24H2,3-4H3.
What are the key properties of methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate?
methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate has a molecular weight of 542.67 g/mol, XLogP of 6.25, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate is sourced from PubChem (CID 22954472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).