2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid

C22H19NO5 — CID 75401985

IUPAC2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid
SMILESCOc1cc(/C=C/c2nc3ccccc3c(C(=O)O)c2C)cc2c1OCCO2
InChIInChI=1S/C22H19NO5/c1-13-16(23-17-6-4-3-5-15(17)20(13)22(24)25)8-7-14-11-18(26-2)21-19(12-14)27-9-10-28-21/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)/b8-7+
InChIKeyRGQYBGIMVHNWKQ-BQYQJAHWSA-N
MW377.40 g/mol
LogP4.19
Rot. Bonds4

About 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid

2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid (PubChem CID 75401985) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid
PubChem CID75401985
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid
SMILESCOc1cc(/C=C/c2nc3ccccc3c(C(=O)O)c2C)cc2c1OCCO2
InChIInChI=1S/C22H19NO5/c1-13-16(23-17-6-4-3-5-15(17)20(13)22(24)25)8-7-14-11-18(26-2)21-19(12-14)27-9-10-28-21/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)/b8-7+
InChIKeyRGQYBGIMVHNWKQ-BQYQJAHWSA-N
XLogP4.19
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid (CID 75401985) is 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid is COc1cc(/C=C/c2nc3ccccc3c(C(=O)O)c2C)cc2c1OCCO2.
What is the InChIKey of 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid?
The InChIKey is RGQYBGIMVHNWKQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H19NO5/c1-13-16(23-17-6-4-3-5-15(17)20(13)22(24)25)8-7-14-11-18(26-2)21-19(12-14)27-9-10-28-21/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)/b8-7+.
What are the key properties of 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid?
2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-3-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 75401985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).