diethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate

C29H22ClNO4 — CID 139217700

IUPACdiethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)nc2ccc3cc4ccccc4cc3c2c1C(=O)OCC
InChIInChI=1S/C29H22ClNO4/c1-3-34-28(32)25-24-22-16-19-8-6-5-7-18(19)15-20(22)11-14-23(24)31-27(26(25)29(33)35-4-2)17-9-12-21(30)13-10-17/h5-16H,3-4H2,1-2H3
InChIKeyAJJILSPNXHRTIQ-UHFFFAOYSA-N
MW483.95 g/mol
LogP7.22
Rot. Bonds5

About diethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate

diethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate (PubChem CID 139217700) has the molecular formula C29H22ClNO4 and a molecular weight of 483.95 g/mol. Its IUPAC name is diethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate
PubChem CID139217700
Molecular FormulaC29H22ClNO4
Molecular Weight483.95 g/mol
Exact Mass483.12
IUPAC Namediethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)nc2ccc3cc4ccccc4cc3c2c1C(=O)OCC
InChIInChI=1S/C29H22ClNO4/c1-3-34-28(32)25-24-22-16-19-8-6-5-7-18(19)15-20(22)11-14-23(24)31-27(26(25)29(33)35-4-2)17-9-12-21(30)13-10-17/h5-16H,3-4H2,1-2H3
InChIKeyAJJILSPNXHRTIQ-UHFFFAOYSA-N
XLogP7.22
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670
diethyl 3-(1,3-benzodioxol-5-ylmethyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate
CID 139217703
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
ethyl 4-(4-chlorophenyl)-3H-pyrrolo[2,3-c]quinoline-2-carboxylate
CID 11131891
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 122369282
ethyl 6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylate
CID 162343089
ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124
ethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate
CID 21432743
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
ethyl 2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 102130030
ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate
CID 134843538

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate?
The IUPAC name of diethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate (CID 139217700) is diethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)nc2ccc3cc4ccccc4cc3c2c1C(=O)OCC.
What is the InChIKey of diethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate?
The InChIKey is AJJILSPNXHRTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO4/c1-3-34-28(32)25-24-22-16-19-8-6-5-7-18(19)15-20(22)11-14-23(24)31-27(26(25)29(33)35-4-2)17-9-12-21(30)13-10-17/h5-16H,3-4H2,1-2H3.
What are the key properties of diethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate?
diethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate has a molecular weight of 483.95 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(4-chlorophenyl)naphtho[2,3-f]quinoline-1,2-dicarboxylate is sourced from PubChem (CID 139217700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).