[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate

C25H22O6 — CID 20542196

IUPAC[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
SMILESCOc1ccc(/C=C/C(=O)c2c(OC)cc(OC)cc2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22O6/c1-28-19-12-9-17(10-13-19)11-14-21(26)24-22(30-3)15-20(29-2)16-23(24)31-25(27)18-7-5-4-6-8-18/h4-16H,1-3H3/b14-11+
InChIKeyPBASLBWGSIRJHD-SDNWHVSQSA-N
MW418.45 g/mol
LogP4.83
Rot. Bonds8

About [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate

[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate (PubChem CID 20542196) has the molecular formula C25H22O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate.

Molecular Properties

Compound Name[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
PubChem CID20542196
Molecular FormulaC25H22O6
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Name[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
SMILESCOc1ccc(/C=C/C(=O)c2c(OC)cc(OC)cc2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22O6/c1-28-19-12-9-17(10-13-19)11-14-21(26)24-22(30-3)15-20(29-2)16-23(24)31-25(27)18-7-5-4-6-8-18/h4-16H,1-3H3/b14-11+
InChIKeyPBASLBWGSIRJHD-SDNWHVSQSA-N
XLogP4.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate
CID 46735342
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
CID 46702268
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239
[3,5-dimethoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate
CID 54364260
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide
CID 70455143
3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10405090
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3501822
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate?
The IUPAC name of [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate (CID 20542196) is [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate.
What is the SMILES notation for [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate?
The canonical SMILES for [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate is COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)cc2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate?
The InChIKey is PBASLBWGSIRJHD-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H22O6/c1-28-19-12-9-17(10-13-19)11-14-21(26)24-22(30-3)15-20(29-2)16-23(24)31-25(27)18-7-5-4-6-8-18/h4-16H,1-3H3/b14-11+.
What are the key properties of [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate?
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate has a molecular weight of 418.45 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate is sourced from PubChem (CID 20542196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).