2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid

C22H23NO3 — CID 146446794

IUPAC2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
SMILESCOc1ccc2c(c1)C(CC(=O)O)=C(C)C2=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H23NO3/c1-14-19(11-15-5-7-16(8-6-15)23(2)3)18-10-9-17(26-4)12-21(18)20(14)13-22(24)25/h5-12H,13H2,1-4H3,(H,24,25)
InChIKeyYGMLAQHRBLMQSC-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.56
Rot. Bonds5

About 2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid

2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid (PubChem CID 146446794) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
PubChem CID146446794
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
SMILESCOc1ccc2c(c1)C(CC(=O)O)=C(C)C2=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H23NO3/c1-14-19(11-15-5-7-16(8-6-15)23(2)3)18-10-9-17(26-4)12-21(18)20(14)13-22(24)25/h5-12H,13H2,1-4H3,(H,24,25)
InChIKeyYGMLAQHRBLMQSC-UHFFFAOYSA-N
XLogP4.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 54018478
2-[(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 10150304
2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 54372171
2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 146478126
2-[6-methoxy-2-methyl-3-[(2,3,4-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 54456864
2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
CID 19356678
2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid
CID 135329131
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
CID 59167151
2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 10215739
2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
CID 171428967
2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
CID 168854387
N-[2-(dimethylamino)ethyl]-2-[(3Z)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-6-methoxy-2-methylinden-1-yl]acetamide
CID 121417873

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid?
The IUPAC name of 2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid (CID 146446794) is 2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid is COc1ccc2c(c1)C(CC(=O)O)=C(C)C2=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid?
The InChIKey is YGMLAQHRBLMQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-14-19(11-15-5-7-16(8-6-15)23(2)3)18-10-9-17(26-4)12-21(18)20(14)13-22(24)25/h5-12H,13H2,1-4H3,(H,24,25).
What are the key properties of 2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid?
2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid has a molecular weight of 349.43 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 146446794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).