dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate

C27H20N2O6 — CID 102503087

IUPACdimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc3c4ncccc4ccc3n2c1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H20N2O6/c1-33-17-9-6-16(7-10-17)25(30)24-22(27(32)35-3)21(26(31)34-2)20-13-11-18-19(29(20)24)12-8-15-5-4-14-28-23(15)18/h4-14H,1-3H3
InChIKeySIISGTWNAOJFBJ-UHFFFAOYSA-N
MW468.47 g/mol
LogP4.45
Rot. Bonds5

About dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate

dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate (PubChem CID 102503087) has the molecular formula C27H20N2O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate
PubChem CID102503087
Molecular FormulaC27H20N2O6
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC Namedimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc3c4ncccc4ccc3n2c1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H20N2O6/c1-33-17-9-6-16(7-10-17)25(30)24-22(27(32)35-3)21(26(31)34-2)20-13-11-18-19(29(20)24)12-8-15-5-4-14-28-23(15)18/h4-14H,1-3H3
InChIKeySIISGTWNAOJFBJ-UHFFFAOYSA-N
XLogP4.45
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate
CID 3699630
dimethyl 1-benzoylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 44612996
diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
CID 45051509
dimethyl 3-(4-bromobenzoyl)-10-oxo-2,15-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaene-4,5-dicarboxylate
CID 11203166
methyl 4-(7-bromoquinoline-8-carbonyl)benzoate
CID 175153769
dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 44612861
dimethyl 1-(4-fluorobenzoyl)-5-methylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 983216
methyl 1,10-phenanthroline-4-carboxylate
CID 20679670
(5,8-dihydroxyquinolin-6-yl)-(4-methoxyphenyl)methanone
CID 136706022
dimethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
CID 3462018
dimethyl 3-chloro-2,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene-4,5-dicarboxylate
CID 15185738
ethyl 1-benzoyl-2-(4-methoxyphenyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596232

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate (CID 102503087) is dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2ccc3c4ncccc4ccc3n2c1C(=O)c1ccc(OC)cc1.
What is the InChIKey of dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate?
The InChIKey is SIISGTWNAOJFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O6/c1-33-17-9-6-16(7-10-17)25(30)24-22(27(32)35-3)21(26(31)34-2)20-13-11-18-19(29(20)24)12-8-15-5-4-14-28-23(15)18/h4-14H,1-3H3.
What are the key properties of dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate?
dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate has a molecular weight of 468.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate is sourced from PubChem (CID 102503087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).