2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid

C22H21ClO5 — CID 10172985

IUPAC2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)O)c3cc(Cl)ccc32)cc(OC)c1OC
InChIInChI=1S/C22H21ClO5/c1-12-16(7-13-8-19(26-2)22(28-4)20(9-13)27-3)15-6-5-14(23)10-18(15)17(12)11-21(24)25/h5-10H,11H2,1-4H3,(H,24,25)/b16-7-
InChIKeyGNNRQOVYEHCODF-APSNUPSMSA-N
MW400.86 g/mol
LogP5.17
Rot. Bonds6

About 2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid

2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 10172985) has the molecular formula C22H21ClO5 and a molecular weight of 400.86 g/mol. Its IUPAC name is 2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID10172985
Molecular FormulaC22H21ClO5
Molecular Weight400.86 g/mol
Exact Mass400.11
IUPAC Name2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)O)c3cc(Cl)ccc32)cc(OC)c1OC
InChIInChI=1S/C22H21ClO5/c1-12-16(7-13-8-19(26-2)22(28-4)20(9-13)27-3)15-6-5-14(23)10-18(15)17(12)11-21(24)25/h5-10H,11H2,1-4H3,(H,24,25)/b16-7-
InChIKeyGNNRQOVYEHCODF-APSNUPSMSA-N
XLogP5.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.86
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid with MolForge

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Related Compounds

2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 10215739
2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 135329124
2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
CID 22457010
2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 146478126
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-[(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 10150304
methyl 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate;N-methylmethanamine
CID 142432111
2-[6-methoxy-2-methyl-3-[(2,3,4-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 54456864
2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid
CID 135329131
2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 135239113
2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 54372171

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid (CID 10172985) is 2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid is COc1cc(/C=C2/C(C)=C(CC(=O)O)c3cc(Cl)ccc32)cc(OC)c1OC.
What is the InChIKey of 2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is GNNRQOVYEHCODF-APSNUPSMSA-N. The full InChI is InChI=1S/C22H21ClO5/c1-12-16(7-13-8-19(26-2)22(28-4)20(9-13)27-3)15-6-5-14(23)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)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid?
2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 400.86 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 10172985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).