1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate

C35H38O12 — CID 11467908

IUPAC1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
SMILESCCOC(=O)C(=C/c1cc(OC)c(OC)c(OC)c1)/C(=C\c1cc(OC)c(OC)c(OC)c1)C(=O)OC(C(=O)OC)c1ccccc1
InChIInChI=1S/C35H38O12/c1-9-46-33(36)24(15-21-17-26(39-2)31(43-6)27(18-21)40-3)25(16-22-19-28(41-4)32(44-7)29(20-22)42-5)34(37)47-30(35(38)45-8)23-13-11-10-12-14-23/h10-20,30H,9H2,1-8H3/b24-15+,25-16+
InChIKeyAUGAIJMQCWDHSW-FEZYOMQXSA-N
MW650.68 g/mol
LogP5.23
Rot. Bonds15

About 1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate

1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate (PubChem CID 11467908) has the molecular formula C35H38O12 and a molecular weight of 650.68 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
PubChem CID11467908
Molecular FormulaC35H38O12
Molecular Weight650.68 g/mol
Exact Mass650.24
IUPAC Name1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
SMILESCCOC(=O)C(=C/c1cc(OC)c(OC)c(OC)c1)/C(=C\c1cc(OC)c(OC)c(OC)c1)C(=O)OC(C(=O)OC)c1ccccc1
InChIInChI=1S/C35H38O12/c1-9-46-33(36)24(15-21-17-26(39-2)31(43-6)27(18-21)40-3)25(16-22-19-28(41-4)32(44-7)29(20-22)42-5)34(37)47-30(35(38)45-8)23-13-11-10-12-14-23/h10-20,30H,9H2,1-8H3/b24-15+,25-16+
InChIKeyAUGAIJMQCWDHSW-FEZYOMQXSA-N
XLogP5.23
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
CID 177384775
diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate
CID 19937041
(2-amino-2-oxo-1-phenylethyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 16596110
diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate
CID 12766611
ethyl (2Z)-2-[[3-methoxy-4,5-bis(phenylmethoxy)phenyl]methylidene]-4-(3-methoxy-4-phenylmethoxyphenyl)-3-oxobutanoate
CID 101480934
2-methoxy-2-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 17389304
diethyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]propanedioate
CID 102337359
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl 2-benzamido-2-(3,4,5-trimethoxyphenyl)acetate
CID 134847437
ethyl 2-phenylselanyl-2-(3,4,5-trimethoxyphenyl)acetate
CID 11395726
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1186267
(2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 43023156

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate?
The IUPAC name of 1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate (CID 11467908) is 1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate is CCOC(=O)C(=C/c1cc(OC)c(OC)c(OC)c1)/C(=C\c1cc(OC)c(OC)c(OC)c1)C(=O)OC(C(=O)OC)c1ccccc1.
What is the InChIKey of 1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate?
The InChIKey is AUGAIJMQCWDHSW-FEZYOMQXSA-N. The full InChI is InChI=1S/C35H38O12/c1-9-46-33(36)24(15-21-17-26(39-2)31(43-6)27(18-21)40-3)25(16-22-19-28(41-4)32(44-7)29(20-22)42-5)34(37)47-30(35(38)45-8)23-13-11-10-12-14-23/h10-20,30H,9H2,1-8H3/b24-15+,25-16+.
What are the key properties of 1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate?
1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate has a molecular weight of 650.68 g/mol, XLogP of 5.23, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(2-methoxy-2-oxo-1-phenylethyl) (2E,3E)-2,3-bis[(3,4,5-trimethoxyphenyl)methylidene]butanedioate is sourced from PubChem (CID 11467908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).