(4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C27H20N2O5 — CID 3994071

IUPAC(4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1c2c(nc3ccccc13)C(=Cc1ccc(O)cc1)CC2
InChIInChI=1S/C27H20N2O5/c30-21-12-7-17(8-13-21)15-19-9-14-23-25(22-3-1-2-4-24(22)28-26(19)23)27(31)34-16-18-5-10-20(11-6-18)29(32)33/h1-8,10-13,15,30H,9,14,16H2
InChIKeyMQMZODJUXKDUEE-UHFFFAOYSA-N
MW452.47 g/mol
LogP5.69
Rot. Bonds5

About (4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

(4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 3994071) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID3994071
Molecular FormulaC27H20N2O5
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Name(4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1c2c(nc3ccccc13)C(=Cc1ccc(O)cc1)CC2
InChIInChI=1S/C27H20N2O5/c30-21-12-7-17(8-13-21)15-19-9-14-23-25(22-3-1-2-4-24(22)28-26(19)23)27(31)34-16-18-5-10-20(11-6-18)29(32)33/h1-8,10-13,15,30H,9,14,16H2
InChIKeyMQMZODJUXKDUEE-UHFFFAOYSA-N
XLogP5.69
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3504635
(3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6531054
(4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7855219
cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6143330
2-phenoxyethyl 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5041914
(2-methoxy-2-oxoethyl) (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135686790
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135609528
[2-(N-methylanilino)-2-oxoethyl] 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5167401
[2-(2-cyanoanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135733904
(4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4311009
[2-(3-bromoanilino)-2-oxoethyl] 4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5233597
(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate
CID 8824958

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 3994071) is (4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1c2c(nc3ccccc13)C(=Cc1ccc(O)cc1)CC2.
What is the InChIKey of (4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is MQMZODJUXKDUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O5/c30-21-12-7-17(8-13-21)15-19-9-14-23-25(22-3-1-2-4-24(22)28-26(19)23)27(31)34-16-18-5-10-20(11-6-18)29(32)33/h1-8,10-13,15,30H,9,14,16H2.
What are the key properties of (4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
(4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 3994071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).