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

C30H25NO6 — CID 6529094

IUPAC(3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
SMILESCOC(=O)c1ccc(COc2ccc(/C=C3\CCc4c3nc3ccccc3c4C(=O)O)cc2OC)cc1
InChIInChI=1S/C30H25NO6/c1-35-26-16-19(9-14-25(26)37-17-18-7-10-20(11-8-18)30(34)36-2)15-21-12-13-23-27(29(32)33)22-5-3-4-6-24(22)31-28(21)23/h3-11,14-16H,12-13,17H2,1-2H3,(H,32,33)/b21-15+
InChIKeyGIMXDXSKJBNWBE-RCCKNPSSSA-N
MW495.53 g/mol
LogP5.79
Rot. Bonds7

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

(3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid (PubChem CID 6529094) has the molecular formula C30H25NO6 and a molecular weight of 495.53 g/mol. Its IUPAC name is (3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
PubChem CID6529094
Molecular FormulaC30H25NO6
Molecular Weight495.53 g/mol
Exact Mass495.17
IUPAC Name(3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
SMILESCOC(=O)c1ccc(COc2ccc(/C=C3\CCc4c3nc3ccccc3c4C(=O)O)cc2OC)cc1
InChIInChI=1S/C30H25NO6/c1-35-26-16-19(9-14-25(26)37-17-18-7-10-20(11-8-18)30(34)36-2)15-21-12-13-23-27(29(32)33)22-5-3-4-6-24(22)31-28(21)23/h3-11,14-16H,12-13,17H2,1-2H3,(H,32,33)/b21-15+
InChIKeyGIMXDXSKJBNWBE-RCCKNPSSSA-N
XLogP5.79
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid with MolForge

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Related Compounds

4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3958469
(4E)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7946364
(4E)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7946361
(2-oxo-2-piperidin-1-ylethyl) (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6520004
2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3367571
(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946339
(2-morpholin-4-yl-2-oxoethyl) (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 16533363
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 41165831
(4E)-4-[(4-methoxycarbonylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946332
4-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4847960
4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4275089
(3Z)-N-cyclopentyl-3-[(3,4-dimethoxyphenyl)methylidene]-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 112819303

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid?
The IUPAC name of (3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid (CID 6529094) is (3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid.
What is the SMILES notation for (3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid?
The canonical SMILES for (3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid is COC(=O)c1ccc(COc2ccc(/C=C3\CCc4c3nc3ccccc3c4C(=O)O)cc2OC)cc1.
What is the InChIKey of (3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid?
The InChIKey is GIMXDXSKJBNWBE-RCCKNPSSSA-N. The full InChI is InChI=1S/C30H25NO6/c1-35-26-16-19(9-14-25(26)37-17-18-7-10-20(11-8-18)30(34)36-2)15-21-12-13-23-27(29(32)33)22-5-3-4-6-24(22)31-28(21)23/h3-11,14-16H,12-13,17H2,1-2H3,(H,32,33)/b21-15+.
What are the key properties of (3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid?
(3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid has a molecular weight of 495.53 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid is sourced from PubChem (CID 6529094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).