(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid

C22H19NO4 — CID 6533452

IUPAC(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
SMILESCOc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc1OC
InChIInChI=1S/C22H19NO4/c1-26-18-10-7-13(12-19(18)27-2)11-14-8-9-16-20(22(24)25)15-5-3-4-6-17(15)23-21(14)16/h3-7,10-12H,8-9H2,1-2H3,(H,24,25)/b14-11+
InChIKeyITWSNYABEWGWGX-SDNWHVSQSA-N
MW361.40 g/mol
LogP4.44
Rot. Bonds4

About (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid

(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid (PubChem CID 6533452) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
PubChem CID6533452
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
SMILESCOc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc1OC
InChIInChI=1S/C22H19NO4/c1-26-18-10-7-13(12-19(18)27-2)11-14-8-9-16-20(22(24)25)15-5-3-4-6-17(15)23-21(14)16/h3-7,10-12H,8-9H2,1-2H3,(H,24,25)/b14-11+
InChIKeyITWSNYABEWGWGX-SDNWHVSQSA-N
XLogP4.44
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid?
The IUPAC name of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid (CID 6533452) is (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid.
What is the SMILES notation for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid?
The canonical SMILES for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid is COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc1OC.
What is the InChIKey of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid?
The InChIKey is ITWSNYABEWGWGX-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H19NO4/c1-26-18-10-7-13(12-19(18)27-2)11-14-8-9-16-20(22(24)25)15-5-3-4-6-17(15)23-21(14)16/h3-7,10-12H,8-9H2,1-2H3,(H,24,25)/b14-11+.
What are the key properties of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid?
(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid is sourced from PubChem (CID 6533452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).