(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid

C23H21NO5 — CID 6247103

IUPAC(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
SMILESCOc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC
InChIInChI=1S/C23H21NO5/c1-27-18-11-13(12-19(28-2)22(18)29-3)10-14-8-9-16-20(23(25)26)15-6-4-5-7-17(15)24-21(14)16/h4-7,10-12H,8-9H2,1-3H3,(H,25,26)/b14-10+
InChIKeyKRBNMJWDYSYQPX-GXDHUFHOSA-N
MW391.42 g/mol
LogP4.45
Rot. Bonds5

About (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid

(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid (PubChem CID 6247103) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
PubChem CID6247103
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
SMILESCOc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC
InChIInChI=1S/C23H21NO5/c1-27-18-11-13(12-19(28-2)22(18)29-3)10-14-8-9-16-20(23(25)26)15-6-4-5-7-17(15)24-21(14)16/h4-7,10-12H,8-9H2,1-3H3,(H,25,26)/b14-10+
InChIKeyKRBNMJWDYSYQPX-GXDHUFHOSA-N
XLogP4.45
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid?
The IUPAC name of (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid (CID 6247103) is (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid.
What is the SMILES notation for (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid?
The canonical SMILES for (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid is COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC.
What is the InChIKey of (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid?
The InChIKey is KRBNMJWDYSYQPX-GXDHUFHOSA-N. The full InChI is InChI=1S/C23H21NO5/c1-27-18-11-13(12-19(28-2)22(18)29-3)10-14-8-9-16-20(23(25)26)15-6-4-5-7-17(15)24-21(14)16/h4-7,10-12H,8-9H2,1-3H3,(H,25,26)/b14-10+.
What are the key properties of (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid?
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid is sourced from PubChem (CID 6247103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).