diethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate

C31H25NO6 — CID 139217703

IUPACdiethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate
SMILESCCOC(=O)c1c(Cc2ccc3c(c2)OCO3)nc2ccc3cc4ccccc4cc3c2c1C(=O)OCC
InChIInChI=1S/C31H25NO6/c1-3-35-30(33)28-24(13-18-9-12-25-26(14-18)38-17-37-25)32-23-11-10-21-15-19-7-5-6-8-20(19)16-22(21)27(23)29(28)31(34)36-4-2/h5-12,14-16H,3-4,13,17H2,1-2H3
InChIKeyLMEKKSHWTHXRMZ-UHFFFAOYSA-N
MW507.54 g/mol
LogP6.21
Rot. Bonds6

About diethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate

diethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate (PubChem CID 139217703) has the molecular formula C31H25NO6 and a molecular weight of 507.54 g/mol. Its IUPAC name is diethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate
PubChem CID139217703
Molecular FormulaC31H25NO6
Molecular Weight507.54 g/mol
Exact Mass507.17
IUPAC Namediethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate
SMILESCCOC(=O)c1c(Cc2ccc3c(c2)OCO3)nc2ccc3cc4ccccc4cc3c2c1C(=O)OCC
InChIInChI=1S/C31H25NO6/c1-3-35-30(33)28-24(13-18-9-12-25-26(14-18)38-17-37-25)32-23-11-10-21-15-19-7-5-6-8-20(19)16-22(21)27(23)29(28)31(34)36-4-2/h5-12,14-16H,3-4,13,17H2,1-2H3
InChIKeyLMEKKSHWTHXRMZ-UHFFFAOYSA-N
XLogP6.21
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene
CID 139216860
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2553438
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 5002057
ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
CID 2332752
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate
CID 4111420
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
benzyl 6,8-dimethyl-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 30333547
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-oxochromene-2-carbonyl)amino]thiophene-3-carboxylate
CID 3269124
ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 176515569
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate?
The IUPAC name of diethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate (CID 139217703) is diethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate is CCOC(=O)c1c(Cc2ccc3c(c2)OCO3)nc2ccc3cc4ccccc4cc3c2c1C(=O)OCC.
What is the InChIKey of diethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate?
The InChIKey is LMEKKSHWTHXRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO6/c1-3-35-30(33)28-24(13-18-9-12-25-26(14-18)38-17-37-25)32-23-11-10-21-15-19-7-5-6-8-20(19)16-22(21)27(23)29(28)31(34)36-4-2/h5-12,14-16H,3-4,13,17H2,1-2H3.
What are the key properties of diethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate?
diethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate has a molecular weight of 507.54 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate is sourced from PubChem (CID 139217703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).