2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid

C25H28O6 — CID 69000623

IUPAC2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid
SMILESC=CCOc1cc(OCC=C)c(CC)c(C(C)(C(=O)O)C(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C25H28O6/c1-6-13-30-19-15-21(20(8-3)22(16-19)31-14-7-2)25(4,24(27)28)23(26)17-9-11-18(29-5)12-10-17/h6-7,9-12,15-16H,1-2,8,13-14H2,3-5H3,(H,27,28)
InChIKeyJPWMEFUDKIBYIC-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.61
Rot. Bonds12

About 2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid

2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid (PubChem CID 69000623) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid
PubChem CID69000623
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid
SMILESC=CCOc1cc(OCC=C)c(CC)c(C(C)(C(=O)O)C(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C25H28O6/c1-6-13-30-19-15-21(20(8-3)22(16-19)31-14-7-2)25(4,24(27)28)23(26)17-9-11-18(29-5)12-10-17/h6-7,9-12,15-16H,1-2,8,13-14H2,3-5H3,(H,27,28)
InChIKeyJPWMEFUDKIBYIC-UHFFFAOYSA-N
XLogP4.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate
CID 87446533
3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid
CID 23116186
methyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate
CID 23116431
bis(4-methoxy-2-prop-2-enoxyphenyl)methanone
CID 134843871
[4-(4-methoxyphenoxy)carbonylphenyl] 4-prop-2-enoxybenzoate
CID 18368747
(4-prop-2-enoxyphenyl) 4-methoxybenzoate
CID 71332396
3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one
CID 10448798
3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)propan-1-one
CID 11558906
3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)but-2-en-1-one
CID 54092549
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoxyphenyl)benzoate
CID 19853406
3-methoxy-N-[1-(4-methoxyphenyl)propyl]-4-prop-2-enoxybenzamide
CID 24547727

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid (CID 69000623) is 2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid is C=CCOc1cc(OCC=C)c(CC)c(C(C)(C(=O)O)C(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of 2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid?
The InChIKey is JPWMEFUDKIBYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-6-13-30-19-15-21(20(8-3)22(16-19)31-14-7-2)25(4,24(27)28)23(26)17-9-11-18(29-5)12-10-17/h6-7,9-12,15-16H,1-2,8,13-14H2,3-5H3,(H,27,28).
What are the key properties of 2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid?
2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid has a molecular weight of 424.49 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 69000623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).