dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate

C31H21NO5 — CID 3699630

IUPACdimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc3c4ccccc4ccc3n2c1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H21NO5/c1-36-30(34)26-25-16-14-23-22-10-6-5-8-19(22)13-15-24(23)32(25)28(27(26)31(35)37-2)29(33)21-12-11-18-7-3-4-9-20(18)17-21/h3-17H,1-2H3
InChIKeyMZQXRKJCKXFGEV-UHFFFAOYSA-N
MW487.51 g/mol
LogP6.20
Rot. Bonds4

About dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate

dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate (PubChem CID 3699630) has the molecular formula C31H21NO5 and a molecular weight of 487.51 g/mol. Its IUPAC name is dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate
PubChem CID3699630
Molecular FormulaC31H21NO5
Molecular Weight487.51 g/mol
Exact Mass487.14
IUPAC Namedimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc3c4ccccc4ccc3n2c1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H21NO5/c1-36-30(34)26-25-16-14-23-22-10-6-5-8-19(22)13-15-24(23)32(25)28(27(26)31(35)37-2)29(33)21-12-11-18-7-3-4-9-20(18)17-21/h3-17H,1-2H3
InChIKeyMZQXRKJCKXFGEV-UHFFFAOYSA-N
XLogP6.20
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-benzoylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 44612996
dimethyl 3-(4-methoxybenzoyl)pyrrolo[1,2-i][1,7]phenanthroline-1,2-dicarboxylate
CID 102503087
dimethyl 1-(4-fluorobenzoyl)-5-methylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 983216
ethyl 3-benzoyl-2-phenylnaphtho[2,1-e]indolizine-1-carboxylate
CID 132596240
dimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 102029310
ethane;methyl naphthalene-2-carboxylate
CID 143895262
dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 170941533
dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 44612861
dimethyl picene-13,14-dicarboxylate
CID 101053496
dimethyl 1-benzoyl-6H-indeno[1,2-e]indolizine-2,3-dicarboxylate
CID 12523204
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
dinaphthalen-2-ylmethanone
CID 10945915

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate (CID 3699630) is dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2ccc3c4ccccc4ccc3n2c1C(=O)c1ccc2ccccc2c1.
What is the InChIKey of dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate?
The InChIKey is MZQXRKJCKXFGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21NO5/c1-36-30(34)26-25-16-14-23-22-10-6-5-8-19(22)13-15-24(23)32(25)28(27(26)31(35)37-2)29(33)21-12-11-18-7-3-4-9-20(18)17-21/h3-17H,1-2H3.
What are the key properties of dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate?
dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate has a molecular weight of 487.51 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate is sourced from PubChem (CID 3699630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).