2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid

C22H21BrO5 — CID 146478126

IUPAC2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
SMILESCOc1ccc2c(c1)C(CC(=O)O)=C(C)/C2=C/c1cc(OC)c(Br)c(OC)c1
InChIInChI=1S/C22H21BrO5/c1-12-16(7-13-8-19(27-3)22(23)20(9-13)28-4)15-6-5-14(26-2)10-18(15)17(12)11-21(24)25/h5-10H,11H2,1-4H3,(H,24,25)/b16-7-
InChIKeyDCOSLHBWQDBWGI-APSNUPSMSA-N
MW445.31 g/mol
LogP5.28
Rot. Bonds6

About 2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid

2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid (PubChem CID 146478126) has the molecular formula C22H21BrO5 and a molecular weight of 445.31 g/mol. Its IUPAC name is 2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
PubChem CID146478126
Molecular FormulaC22H21BrO5
Molecular Weight445.31 g/mol
Exact Mass444.06
IUPAC Name2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
SMILESCOc1ccc2c(c1)C(CC(=O)O)=C(C)/C2=C/c1cc(OC)c(Br)c(OC)c1
InChIInChI=1S/C22H21BrO5/c1-12-16(7-13-8-19(27-3)22(23)20(9-13)28-4)15-6-5-14(26-2)10-18(15)17(12)11-21(24)25/h5-10H,11H2,1-4H3,(H,24,25)/b16-7-
InChIKeyDCOSLHBWQDBWGI-APSNUPSMSA-N
XLogP5.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.31
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid 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

2-[(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 10150304
2-[6-methoxy-2-methyl-3-[(2,3,4-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 54456864
2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 146446794
2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 54018478
2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 10172985
2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 54372171
2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 135329124
2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 10215739
2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(3-methylphenyl)acetamide
CID 121418254
2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid
CID 153356392
2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 135239113
2-[(3Z)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 121393630

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid (CID 146478126) is 2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid is COc1ccc2c(c1)C(CC(=O)O)=C(C)/C2=C/c1cc(OC)c(Br)c(OC)c1.
What is the InChIKey of 2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid?
The InChIKey is DCOSLHBWQDBWGI-APSNUPSMSA-N. The full InChI is InChI=1S/C22H21BrO5/c1-12-16(7-13-8-19(27-3)22(23)20(9-13)28-4)15-6-5-14(26-2)10-18(15)17(12)11-21(24)25/h5-10H,11H2,1-4H3,(H,24,25)/b16-7-.
What are the key properties of 2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid?
2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid has a molecular weight of 445.31 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 146478126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).