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

C26H30O7 — CID 23116431

IUPACmethyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate
SMILESC=CCOc1cc(OCC=C)c(CC)c(C(C(=O)OC)C(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H30O7/c1-7-12-32-18-15-20(19(9-3)22(16-18)33-13-8-2)24(26(28)31-6)25(27)17-10-11-21(29-4)23(14-17)30-5/h7-8,10-11,14-16,24H,1-2,9,12-13H2,3-6H3
InChIKeyVSGWLDZQEOKYIG-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.54
Rot. Bonds13

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

methyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate (PubChem CID 23116431) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate
PubChem CID23116431
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate
SMILESC=CCOc1cc(OCC=C)c(CC)c(C(C(=O)OC)C(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H30O7/c1-7-12-32-18-15-20(19(9-3)22(16-18)33-13-8-2)24(26(28)31-6)25(27)17-10-11-21(29-4)23(14-17)30-5/h7-8,10-11,14-16,24H,1-2,9,12-13H2,3-6H3
InChIKeyVSGWLDZQEOKYIG-UHFFFAOYSA-N
XLogP4.54
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoic acid
CID 23116186
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 18123440
methyl 2-[2-(furan-3-carbonyl)-3,5-bis(prop-2-enoxy)phenyl]butanoate
CID 23116219
N-(3-amino-2-methylpropyl)-3-methoxy-4-prop-2-enoxybenzamide
CID 119998178
2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 69000623
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
ethyl 2-(3,4-dimethoxybenzoyl)pentanoate
CID 83038880
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-prop-2-enoxybenzamide
CID 133200218
N-(3-amino-2-methylpropyl)-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride
CID 119998177
(Z)-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethenamine
CID 89166660
3-methoxy-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-4-prop-2-enoxybenzamide
CID 27861011

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate (CID 23116431) is methyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate is C=CCOc1cc(OCC=C)c(CC)c(C(C(=O)OC)C(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate?
The InChIKey is VSGWLDZQEOKYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O7/c1-7-12-32-18-15-20(19(9-3)22(16-18)33-13-8-2)24(26(28)31-6)25(27)17-10-11-21(29-4)23(14-17)30-5/h7-8,10-11,14-16,24H,1-2,9,12-13H2,3-6H3.
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate?
methyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate has a molecular weight of 454.52 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-2-[2-ethyl-3,5-bis(prop-2-enoxy)phenyl]-3-oxopropanoate is sourced from PubChem (CID 23116431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).