[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate

C24H19BrO5 — CID 6125318

IUPAC[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2/C=C/C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C24H19BrO5/c1-28-22-14-10-18(15-23(22)29-2)24(27)30-21-6-4-3-5-17(21)9-13-20(26)16-7-11-19(25)12-8-16/h3-15H,1-2H3/b13-9+
InChIKeyXONXRRLOEPDVEP-UKTHLTGXSA-N
MW467.32 g/mol
LogP5.58
Rot. Bonds7

About [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate

[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 6125318) has the molecular formula C24H19BrO5 and a molecular weight of 467.32 g/mol. Its IUPAC name is [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID6125318
Molecular FormulaC24H19BrO5
Molecular Weight467.32 g/mol
Exact Mass466.04
IUPAC Name[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2/C=C/C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C24H19BrO5/c1-28-22-14-10-18(15-23(22)29-2)24(27)30-21-6-4-3-5-17(21)9-13-20(26)16-7-11-19(25)12-8-16/h3-15H,1-2H3/b13-9+
InChIKeyXONXRRLOEPDVEP-UKTHLTGXSA-N
XLogP5.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.32
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5090250
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
CID 5089760
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3498257
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-methoxybenzoate
CID 5088439
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate
CID 6123955
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 6124750
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
CID 2918180
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6125386
(2-formylphenyl) 3-bromo-4-methoxybenzoate
CID 4924107
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate (CID 6125318) is [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccccc2/C=C/C(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is XONXRRLOEPDVEP-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H19BrO5/c1-28-22-14-10-18(15-23(22)29-2)24(27)30-21-6-4-3-5-17(21)9-13-20(26)16-7-11-19(25)12-8-16/h3-15H,1-2H3/b13-9+.
What are the key properties of [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate?
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 467.32 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6125318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).