[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate

C26H24O7 — CID 6124891

IUPAC[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(/C=C/C(=O)c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H24O7/c1-29-22-14-17(10-12-20(27)18-8-6-5-7-9-18)11-13-21(22)33-26(28)19-15-23(30-2)25(32-4)24(16-19)31-3/h5-16H,1-4H3/b12-10+
InChIKeyIUKIATBRFXNWRE-ZRDIBKRKSA-N
MW448.47 g/mol
LogP4.84
Rot. Bonds9

About [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate

[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 6124891) has the molecular formula C26H24O7 and a molecular weight of 448.47 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID6124891
Molecular FormulaC26H24O7
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Name[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(/C=C/C(=O)c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H24O7/c1-29-22-14-17(10-12-20(27)18-8-6-5-7-9-18)11-13-21(22)33-26(28)19-15-23(30-2)25(32-4)24(16-19)31-3/h5-16H,1-4H3/b12-10+
InChIKeyIUKIATBRFXNWRE-ZRDIBKRKSA-N
XLogP4.84
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
CID 5089760
[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 68550288
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate
CID 6125226
2-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]acetic acid
CID 56971492
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate
CID 36832071
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 6124819
[4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125448

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate (CID 6124891) is [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(/C=C/C(=O)c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is IUKIATBRFXNWRE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H24O7/c1-29-22-14-17(10-12-20(27)18-8-6-5-7-9-18)11-13-21(22)33-26(28)19-15-23(30-2)25(32-4)24(16-19)31-3/h5-16H,1-4H3/b12-10+.
What are the key properties of [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate?
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 448.47 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 6124891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).