[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate

C26H24O7 — CID 20998447

IUPAC[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2OC(=O)c2c(OC)cccc2OC)cc1OC
InChIInChI=1S/C26H24O7/c1-29-21-15-13-17(16-24(21)32-4)12-14-19(27)18-8-5-6-9-20(18)33-26(28)25-22(30-2)10-7-11-23(25)31-3/h5-16H,1-4H3/b14-12+
InChIKeyKNEWPAFILAAGCE-WYMLVPIESA-N
MW448.47 g/mol
LogP4.84
Rot. Bonds9

About [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate

[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate (PubChem CID 20998447) has the molecular formula C26H24O7 and a molecular weight of 448.47 g/mol. Its IUPAC name is [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate
PubChem CID20998447
Molecular FormulaC26H24O7
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Name[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2OC(=O)c2c(OC)cccc2OC)cc1OC
InChIInChI=1S/C26H24O7/c1-29-21-15-13-17(16-24(21)32-4)12-14-19(27)18-8-5-6-9-20(18)33-26(28)25-22(30-2)10-7-11-23(25)31-3/h5-16H,1-4H3/b14-12+
InChIKeyKNEWPAFILAAGCE-WYMLVPIESA-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-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 7710047
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 6124819
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate
CID 2918843
[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate
CID 6125226
1-(2-methoxyphenyl)-3-naphthalen-2-ylprop-2-en-1-one
CID 140808569
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6125386
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
CID 5108538
[2-[3-(4-methylphenyl)prop-2-enoyl]phenyl] acetate
CID 2795085

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate?
The IUPAC name of [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate (CID 20998447) is [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate is COc1ccc(/C=C/C(=O)c2ccccc2OC(=O)c2c(OC)cccc2OC)cc1OC.
What is the InChIKey of [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate?
The InChIKey is KNEWPAFILAAGCE-WYMLVPIESA-N. The full InChI is InChI=1S/C26H24O7/c1-29-21-15-13-17(16-24(21)32-4)12-14-19(27)18-8-5-6-9-20(18)33-26(28)25-22(30-2)10-7-11-23(25)31-3/h5-16H,1-4H3/b14-12+.
What are the key properties of [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate?
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate 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-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 20998447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).