[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate

C25H21BrO6 — CID 2918843

IUPAC[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate
SMILESCOc1ccc(C(=O)C=Cc2ccc(OC)c(OC)c2)c(OC(=O)c2ccccc2Br)c1
InChIInChI=1S/C25H21BrO6/c1-29-17-10-11-19(23(15-17)32-25(28)18-6-4-5-7-20(18)26)21(27)12-8-16-9-13-22(30-2)24(14-16)31-3/h4-15H,1-3H3
InChIKeyARZTWOJHQKBHMJ-UHFFFAOYSA-N
MW497.34 g/mol
LogP5.59
Rot. Bonds8

About [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate

[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate (PubChem CID 2918843) has the molecular formula C25H21BrO6 and a molecular weight of 497.34 g/mol. Its IUPAC name is [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate
PubChem CID2918843
Molecular FormulaC25H21BrO6
Molecular Weight497.34 g/mol
Exact Mass496.05
IUPAC Name[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate
SMILESCOc1ccc(C(=O)C=Cc2ccc(OC)c(OC)c2)c(OC(=O)c2ccccc2Br)c1
InChIInChI=1S/C25H21BrO6/c1-29-17-10-11-19(23(15-17)32-25(28)18-6-4-5-7-20(18)26)21(27)12-8-16-9-13-22(30-2)24(14-16)31-3/h4-15H,1-3H3
InChIKeyARZTWOJHQKBHMJ-UHFFFAOYSA-N
XLogP5.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.34
LogP ≤ 55.59
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

[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 7710047
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3558717
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-phenoxyphenyl)prop-2-en-1-one
CID 71593022
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate
CID 20998447
[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6124128
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037
[2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate
CID 2919124
[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124458
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6125806
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate
CID 6125805
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate?
The IUPAC name of [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate (CID 2918843) is [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate.
What is the SMILES notation for [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate?
The canonical SMILES for [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate is COc1ccc(C(=O)C=Cc2ccc(OC)c(OC)c2)c(OC(=O)c2ccccc2Br)c1.
What is the InChIKey of [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate?
The InChIKey is ARZTWOJHQKBHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrO6/c1-29-17-10-11-19(23(15-17)32-25(28)18-6-4-5-7-20(18)26)21(27)12-8-16-9-13-22(30-2)24(14-16)31-3/h4-15H,1-3H3.
What are the key properties of [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate?
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate has a molecular weight of 497.34 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate is sourced from PubChem (CID 2918843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).