diethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C33H32N2O7 — CID 4213761

IUPACdiethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)c2c3c(nc4ccccc24)C(=Cc2ccc(O)cc2)CCC3)c(C(=O)OCC)c1C
InChIInChI=1S/C33H32N2O7/c1-4-40-31(37)27-19(3)29(33(39)41-5-2)35-26(27)18-42-32(38)28-23-10-6-7-12-25(23)34-30-21(9-8-11-24(28)30)17-20-13-15-22(36)16-14-20/h6-7,10,12-17,35-36H,4-5,8-9,11,18H2,1-3H3
InChIKeyIKBZCNMGIHTOJW-UHFFFAOYSA-N
MW568.63 g/mol
LogP6.16
Rot. Bonds8

About diethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 4213761) has the molecular formula C33H32N2O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is diethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID4213761
Molecular FormulaC33H32N2O7
Molecular Weight568.63 g/mol
Exact Mass568.22
IUPAC Namediethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)c2c3c(nc4ccccc24)C(=Cc2ccc(O)cc2)CCC3)c(C(=O)OCC)c1C
InChIInChI=1S/C33H32N2O7/c1-4-40-31(37)27-19(3)29(33(39)41-5-2)35-26(27)18-42-32(38)28-23-10-6-7-12-25(23)34-30-21(9-8-11-24(28)30)17-20-13-15-22(36)16-14-20/h6-7,10,12-17,35-36H,4-5,8-9,11,18H2,1-3H3
InChIKeyIKBZCNMGIHTOJW-UHFFFAOYSA-N
XLogP6.16
TPSA127.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3748703
[2-oxo-2-(4-phenylphenyl)ethyl] (4E)-4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 135580258
(4-nitrophenyl)methyl 4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3504635
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135609528
(4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3994071
(2-methoxy-2-oxoethyl) (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135686790
[2-(N-methylanilino)-2-oxoethyl] 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5167401
cyanomethyl (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6143330
diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 22107913
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535429
phenacyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4988283
cyanomethyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3393320

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 4213761) is diethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(COC(=O)c2c3c(nc4ccccc24)C(=Cc2ccc(O)cc2)CCC3)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is IKBZCNMGIHTOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O7/c1-4-40-31(37)27-19(3)29(33(39)41-5-2)35-26(27)18-42-32(38)28-23-10-6-7-12-25(23)34-30-21(9-8-11-24(28)30)17-20-13-15-22(36)16-14-20/h6-7,10,12-17,35-36H,4-5,8-9,11,18H2,1-3H3.
What are the key properties of diethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 568.63 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 4213761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).