[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate

C25H21BrO6 — CID 6125806

IUPAC[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
SMILESCOc1cc(/C=C/C(=O)c2ccc(OC(=O)c3ccccc3Br)cc2)cc(OC)c1OC
InChIInChI=1S/C25H21BrO6/c1-29-22-14-16(15-23(30-2)24(22)31-3)8-13-21(27)17-9-11-18(12-10-17)32-25(28)19-6-4-5-7-20(19)26/h4-15H,1-3H3/b13-8+
InChIKeyRVCCINBPNHDJMG-MDWZMJQESA-N
MW497.34 g/mol
LogP5.59
Rot. Bonds8

About [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate

[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate (PubChem CID 6125806) has the molecular formula C25H21BrO6 and a molecular weight of 497.34 g/mol. Its IUPAC name is [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
PubChem CID6125806
Molecular FormulaC25H21BrO6
Molecular Weight497.34 g/mol
Exact Mass496.05
IUPAC Name[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
SMILESCOc1cc(/C=C/C(=O)c2ccc(OC(=O)c3ccccc3Br)cc2)cc(OC)c1OC
InChIInChI=1S/C25H21BrO6/c1-29-22-14-16(15-23(30-2)24(22)31-3)8-13-21(27)17-9-11-18(12-10-17)32-25(28)19-6-4-5-7-20(19)26/h4-15H,1-3H3/b13-8+
InChIKeyRVCCINBPNHDJMG-MDWZMJQESA-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

[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124458
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124619
[4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125448
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125159
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate
CID 2918843
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125059
(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 12701089
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 6124621
(E)-1-(2-bromophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8856649
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate (CID 6125806) is [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate is COc1cc(/C=C/C(=O)c2ccc(OC(=O)c3ccccc3Br)cc2)cc(OC)c1OC.
What is the InChIKey of [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate?
The InChIKey is RVCCINBPNHDJMG-MDWZMJQESA-N. The full InChI is InChI=1S/C25H21BrO6/c1-29-22-14-16(15-23(30-2)24(22)31-3)8-13-21(27)17-9-11-18(12-10-17)32-25(28)19-6-4-5-7-20(19)26/h4-15H,1-3H3/b13-8+.
What are the key properties of [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate?
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 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 [4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 6125806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).