2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate

C50H46O4 — CID 59809384

IUPAC2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate
SMILESCOCCOC(=O)CCc1ccc(C(=Cc2ccc(-c3ccc(C=C(c4ccccc4)c4ccc(CCC(C)=O)cc4)cc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C50H46O4/c1-37(51)13-14-38-15-28-46(29-16-38)48(44-9-5-3-6-10-44)35-40-19-24-42(25-20-40)43-26-21-41(22-27-43)36-49(45-11-7-4-8-12-45)47-30-17-39(18-31-47)23-32-50(52)54-34-33-53-2/h3-12,15-22,24-31,35-36H,13-14,23,32-34H2,1-2H3
InChIKeyPXBPAECJYZQTMO-UHFFFAOYSA-N
MW710.91 g/mol
LogP11.18
Rot. Bonds16

About 2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate

2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate (PubChem CID 59809384) has the molecular formula C50H46O4 and a molecular weight of 710.91 g/mol. Its IUPAC name is 2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate
PubChem CID59809384
Molecular FormulaC50H46O4
Molecular Weight710.91 g/mol
Exact Mass710.34
IUPAC Name2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate
SMILESCOCCOC(=O)CCc1ccc(C(=Cc2ccc(-c3ccc(C=C(c4ccccc4)c4ccc(CCC(C)=O)cc4)cc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C50H46O4/c1-37(51)13-14-38-15-28-46(29-16-38)48(44-9-5-3-6-10-44)35-40-19-24-42(25-20-40)43-26-21-41(22-27-43)36-49(45-11-7-4-8-12-45)47-30-17-39(18-31-47)23-32-50(52)54-34-33-53-2/h3-12,15-22,24-31,35-36H,13-14,23,32-34H2,1-2H3
InChIKeyPXBPAECJYZQTMO-UHFFFAOYSA-N
XLogP11.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.91
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate
CID 59982740
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-phenylethenyl]phenyl]ethyl 2-oxopropanoate
CID 59615584
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
1-[(Z)-1,2-diphenylethenyl]-4-[4-[(Z)-1,2-diphenylethenyl]phenyl]benzene
CID 173002469
1-(1,2-diphenylethenyl)-4-phenylbenzene
CID 54005685
4-(methoxymethyl)-N-[4-(methoxymethyl)phenyl]-N-[4-[(E)-2-[4-(methoxymethyl)phenyl]-2-phenylethenyl]phenyl]aniline
CID 170098385
1,4-bis[4-[4-(2,2-diphenylethenyl)phenyl]phenyl]benzene;methane;tris(1-phenylprop-1-enylbenzene)
CID 158090471
2-phenylethyl 4-methoxybutanoate
CID 78885647
1-(2,2-diphenylethenyl)-4-[2-[4-[4-[2-[4-(2,2-diphenylethenyl)phenyl]ethenyl]phenyl]phenyl]ethenyl]benzene
CID 59965271
2-[4-(2,2-diphenylethenyl)phenoxy]ethyl prop-2-enoate
CID 167210341
[4-[2-[4-[4-(2,2-diphenylethenyl)phenyl]phenyl]-1-phenylethenyl]phenyl]-methylsilane
CID 123788306

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate?
The IUPAC name of 2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate (CID 59809384) is 2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate.
What is the SMILES notation for 2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate?
The canonical SMILES for 2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate is COCCOC(=O)CCc1ccc(C(=Cc2ccc(-c3ccc(C=C(c4ccccc4)c4ccc(CCC(C)=O)cc4)cc3)cc2)c2ccccc2)cc1.
What is the InChIKey of 2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate?
The InChIKey is PXBPAECJYZQTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46O4/c1-37(51)13-14-38-15-28-46(29-16-38)48(44-9-5-3-6-10-44)35-40-19-24-42(25-20-40)43-26-21-41(22-27-43)36-49(45-11-7-4-8-12-45)47-30-17-39(18-31-47)23-32-50(52)54-34-33-53-2/h3-12,15-22,24-31,35-36H,13-14,23,32-34H2,1-2H3.
What are the key properties of 2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate?
2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate has a molecular weight of 710.91 g/mol, XLogP of 11.18, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate is sourced from PubChem (CID 59809384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).