methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate

C26H26O8 — CID 10528197

IUPACmethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
SMILESCCOC(=O)/C=C/c1ccc(-c2ccc(/C=C/C(=O)OCC)cc2C(=O)OC)c(C(=O)OC)c1
InChIInChI=1S/C26H26O8/c1-5-33-23(27)13-9-17-7-11-19(21(15-17)25(29)31-3)20-12-8-18(10-14-24(28)34-6-2)16-22(20)26(30)32-4/h7-16H,5-6H2,1-4H3/b13-9+,14-10+
InChIKeyLRRHVWOQCFOQOF-UTLPMFLDSA-N
MW466.49 g/mol
LogP4.08
Rot. Bonds9

About methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate

methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate (PubChem CID 10528197) has the molecular formula C26H26O8 and a molecular weight of 466.49 g/mol. Its IUPAC name is methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
PubChem CID10528197
Molecular FormulaC26H26O8
Molecular Weight466.49 g/mol
Exact Mass466.16
IUPAC Namemethyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
SMILESCCOC(=O)/C=C/c1ccc(-c2ccc(/C=C/C(=O)OCC)cc2C(=O)OC)c(C(=O)OC)c1
InChIInChI=1S/C26H26O8/c1-5-33-23(27)13-9-17-7-11-19(21(15-17)25(29)31-3)20-12-8-18(10-14-24(28)34-6-2)16-22(20)26(30)32-4/h7-16H,5-6H2,1-4H3/b13-9+,14-10+
InChIKeyLRRHVWOQCFOQOF-UTLPMFLDSA-N
XLogP4.08
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-5-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 169480837
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate
CID 169480662
ethyl 3-(7-bromobiphenylen-2-yl)prop-2-enoate
CID 54346207
ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate
CID 169480926
ethyl 3-[3-hydroxy-4-(methoxycarbamoyl)phenyl]prop-2-enoate
CID 123686299
4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 169480785
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169481023
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate?
The IUPAC name of methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate (CID 10528197) is methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate.
What is the SMILES notation for methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate?
The canonical SMILES for methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate is CCOC(=O)/C=C/c1ccc(-c2ccc(/C=C/C(=O)OCC)cc2C(=O)OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate?
The InChIKey is LRRHVWOQCFOQOF-UTLPMFLDSA-N. The full InChI is InChI=1S/C26H26O8/c1-5-33-23(27)13-9-17-7-11-19(21(15-17)25(29)31-3)20-12-8-18(10-14-24(28)34-6-2)16-22(20)26(30)32-4/h7-16H,5-6H2,1-4H3/b13-9+,14-10+.
What are the key properties of methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate?
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate has a molecular weight of 466.49 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate is sourced from PubChem (CID 10528197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).