2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde

C18H16BrFO5 — CID 87612992

IUPAC2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde
SMILESCOc1cc(C(=O)c2ccc(C(Br)C=O)cc2F)cc(OC)c1OC
InChIInChI=1S/C18H16BrFO5/c1-23-15-7-11(8-16(24-2)18(15)25-3)17(22)12-5-4-10(6-14(12)20)13(19)9-21/h4-9,13H,1-3H3
InChIKeyWJGUIJBXILQDIQ-UHFFFAOYSA-N
MW411.22 g/mol
LogP3.72
Rot. Bonds7

About 2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde

2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde (PubChem CID 87612992) has the molecular formula C18H16BrFO5 and a molecular weight of 411.22 g/mol. Its IUPAC name is 2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde
PubChem CID87612992
Molecular FormulaC18H16BrFO5
Molecular Weight411.22 g/mol
Exact Mass410.02
IUPAC Name2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde
SMILESCOc1cc(C(=O)c2ccc(C(Br)C=O)cc2F)cc(OC)c1OC
InChIInChI=1S/C18H16BrFO5/c1-23-15-7-11(8-16(24-2)18(15)25-3)17(22)12-5-4-10(6-14(12)20)13(19)9-21/h4-9,13H,1-3H3
InChIKeyWJGUIJBXILQDIQ-UHFFFAOYSA-N
XLogP3.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-bromo-2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 135263435
(5-bromo-2-fluorophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 46929742
(3,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 146006227
(3-chloro-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone
CID 62502800
2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde
CID 90358895
(2,4-dihydroxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 18004169
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 46655748
(4-chloro-2-fluorophenyl)-(4-methoxy-3,5-dimethylphenyl)methanone
CID 83057194
(4-bromo-2-fluorophenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 43474023
1-(2,4-difluorophenyl)-5-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 141003424
N'-(4-chloro-2-fluorobenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 9084627
(3-fluoro-5-methylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 146006913

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde?
The IUPAC name of 2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde (CID 87612992) is 2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde?
The canonical SMILES for 2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde is COc1cc(C(=O)c2ccc(C(Br)C=O)cc2F)cc(OC)c1OC.
What is the InChIKey of 2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde?
The InChIKey is WJGUIJBXILQDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFO5/c1-23-15-7-11(8-16(24-2)18(15)25-3)17(22)12-5-4-10(6-14(12)20)13(19)9-21/h4-9,13H,1-3H3.
What are the key properties of 2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde?
2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde has a molecular weight of 411.22 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[3-fluoro-4-(3,4,5-trimethoxybenzoyl)phenyl]acetaldehyde is sourced from PubChem (CID 87612992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).