2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate

C45H52O11 — CID 159980182

IUPAC2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate
SMILESCCOc1cc(C#Cc2cc(OC)c(OC(C)C)cc2O)ccc1OC.CCOc1cc(C#Cc2cc(OC)c(OC(C)C)cc2OC(=O)CC)ccc1OC
InChIInChI=1S/C24H28O6.C21H24O5/c1-7-24(25)30-20-15-23(29-16(3)4)21(27-6)14-18(20)11-9-17-10-12-19(26-5)22(13-17)28-8-2;1-6-25-20-11-15(8-10-18(20)23-4)7-9-16-12-19(24-5)21(13-17(16)22)26-14(2)3/h10,12-16H,7-8H2,1-6H3;8,10-14,22H,6H2,1-5H3
InChIKeyOFQUAROYMZDJJS-UHFFFAOYSA-N
MW768.90 g/mol
LogP8.60
Rot. Bonds14

About 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate

2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate (PubChem CID 159980182) has the molecular formula C45H52O11 and a molecular weight of 768.90 g/mol. Its IUPAC name is 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate.

Molecular Properties

Compound Name2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate
PubChem CID159980182
Molecular FormulaC45H52O11
Molecular Weight768.90 g/mol
Exact Mass768.35
IUPAC Name2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate
SMILESCCOc1cc(C#Cc2cc(OC)c(OC(C)C)cc2O)ccc1OC.CCOc1cc(C#Cc2cc(OC)c(OC(C)C)cc2OC(=O)CC)ccc1OC
InChIInChI=1S/C24H28O6.C21H24O5/c1-7-24(25)30-20-15-23(29-16(3)4)21(27-6)14-18(20)11-9-17-10-12-19(26-5)22(13-17)28-8-2;1-6-25-20-11-15(8-10-18(20)23-4)7-9-16-12-19(24-5)21(13-17(16)22)26-14(2)3/h10,12-16H,7-8H2,1-6H3;8,10-14,22H,6H2,1-5H3
InChIKeyOFQUAROYMZDJJS-UHFFFAOYSA-N
XLogP8.60
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.90
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate with MolForge

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Related Compounds

2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde
CID 58773594
[5-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethynyl]-4-methoxyphenyl] 2-iodoacetate;praseodymium
CID 59113951
2-[2-(3-hydroxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propoxyphenol
CID 22970791
[2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate
CID 141257104
(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
CID 90032322
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate
CID 171933786
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one
CID 69306163
(3-ethoxy-4-methoxyphenyl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 69205784
(2-benzoyl-4,5-dimethoxyphenyl) propanoate
CID 69459736
1-(3-ethoxy-4-propan-2-yloxyphenyl)butan-2-one
CID 82160972
methyl 3-(3-ethoxy-4-propan-2-yloxyphenyl)propanoate
CID 82186161

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate?
The IUPAC name of 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate (CID 159980182) is 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate.
What is the SMILES notation for 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate?
The canonical SMILES for 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate is CCOc1cc(C#Cc2cc(OC)c(OC(C)C)cc2O)ccc1OC.CCOc1cc(C#Cc2cc(OC)c(OC(C)C)cc2OC(=O)CC)ccc1OC.
What is the InChIKey of 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate?
The InChIKey is OFQUAROYMZDJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6.C21H24O5/c1-7-24(25)30-20-15-23(29-16(3)4)21(27-6)14-18(20)11-9-17-10-12-19(26-5)22(13-17)28-8-2;1-6-25-20-11-15(8-10-18(20)23-4)7-9-16-12-19(24-5)21(13-17(16)22)26-14(2)3/h10,12-16H,7-8H2,1-6H3;8,10-14,22H,6H2,1-5H3.
What are the key properties of 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate?
2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate has a molecular weight of 768.90 g/mol, XLogP of 8.60, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate is sourced from PubChem (CID 159980182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).