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

C25H28O7 — CID 23116186

IUPAC3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid
SMILESC=CCOc1cc(OCC=C)c(CC)c(C(C(=O)O)C(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C25H28O7/c1-6-11-31-17-14-19(18(8-3)21(15-17)32-12-7-2)23(25(27)28)24(26)16-9-10-20(29-4)22(13-16)30-5/h6-7,9-10,13-15,23H,1-2,8,11-12H2,3-5H3,(H,27,28)
InChIKeyYSTVJWVEKBQPCG-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.45
Rot. Bonds13

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

3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid (PubChem CID 23116186) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid
PubChem CID23116186
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid
SMILESC=CCOc1cc(OCC=C)c(CC)c(C(C(=O)O)C(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C25H28O7/c1-6-11-31-17-14-19(18(8-3)21(15-17)32-12-7-2)23(25(27)28)24(26)16-9-10-20(29-4)22(13-16)30-5/h6-7,9-10,13-15,23H,1-2,8,11-12H2,3-5H3,(H,27,28)
InChIKeyYSTVJWVEKBQPCG-UHFFFAOYSA-N
XLogP4.45
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate
CID 23116431
2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 69000623
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 18123440
(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 10871981
1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 11035669
3-methoxy-N-[1-(4-methoxyphenyl)propyl]-4-prop-2-enoxybenzamide
CID 24547727
methyl 2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]acetate
CID 87446533
1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)propan-1-one
CID 51136382
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-prop-2-enoxybenzamide
CID 133200218
(Z)-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethenamine
CID 89166660
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-phenylprop-2-en-1-one
CID 25133926

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid (CID 23116186) is 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid is C=CCOc1cc(OCC=C)c(CC)c(C(C(=O)O)C(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid?
The InChIKey is YSTVJWVEKBQPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O7/c1-6-11-31-17-14-19(18(8-3)21(15-17)32-12-7-2)23(25(27)28)24(26)16-9-10-20(29-4)22(13-16)30-5/h6-7,9-10,13-15,23H,1-2,8,11-12H2,3-5H3,(H,27,28).
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid?
3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid has a molecular weight of 440.49 g/mol, XLogP of 4.45, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 23116186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).