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

C21H19ClO4 — CID 10215739

IUPAC2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
SMILESCOc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C21H19ClO4/c1-12-16(8-13-4-7-19(25-2)20(9-13)26-3)15-6-5-14(22)10-18(15)17(12)11-21(23)24/h4-10H,11H2,1-3H3,(H,23,24)/b16-8-
InChIKeyGCNPIPATYGMMDT-PXNMLYILSA-N
MW370.83 g/mol
LogP5.16
Rot. Bonds5

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

2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid (PubChem CID 10215739) has the molecular formula C21H19ClO4 and a molecular weight of 370.83 g/mol. Its IUPAC name is 2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
PubChem CID10215739
Molecular FormulaC21H19ClO4
Molecular Weight370.83 g/mol
Exact Mass370.10
IUPAC Name2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
SMILESCOc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C21H19ClO4/c1-12-16(8-13-4-7-19(25-2)20(9-13)26-3)15-6-5-14(22)10-18(15)17(12)11-21(23)24/h4-10H,11H2,1-3H3,(H,23,24)/b16-8-
InChIKeyGCNPIPATYGMMDT-PXNMLYILSA-N
XLogP5.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.83
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-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)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 10172985
2-[(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 10150304
2-[6-chloro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
CID 70234341
2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 54424091
2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 135329124
2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 146478126
2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 54372171
2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 146446794
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
CID 59167151
2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid
CID 171428957
2-[(3Z)-6-fluoro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
CID 46224594
2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
CID 22457010

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid (CID 10215739) is 2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid is COc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(Cl)ccc32)cc1OC.
What is the InChIKey of 2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid?
The InChIKey is GCNPIPATYGMMDT-PXNMLYILSA-N. The full InChI is InChI=1S/C21H19ClO4/c1-12-16(8-13-4-7-19(25-2)20(9-13)26-3)15-6-5-14(22)10-18(15)17(12)11-21(23)24/h4-10H,11H2,1-3H3,(H,23,24)/b16-8-.
What are the key properties of 2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid?
2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid has a molecular weight of 370.83 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 10215739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).