(5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate

C21H13Cl2NO2 — CID 4530817

IUPAC(5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate
SMILESCc1ccc2c(Cl)cc(Cl)c(OC(=O)c3ccc4ccccc4c3)c2n1
InChIInChI=1S/C21H13Cl2NO2/c1-12-6-9-16-17(22)11-18(23)20(19(16)24-12)26-21(25)15-8-7-13-4-2-3-5-14(13)10-15/h2-11H,1H3
InChIKeyYGXOZWSIAUXESJ-UHFFFAOYSA-N
MW382.25 g/mol
LogP6.22
Rot. Bonds2

About (5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate

(5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate (PubChem CID 4530817) has the molecular formula C21H13Cl2NO2 and a molecular weight of 382.25 g/mol. Its IUPAC name is (5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate.

Molecular Properties

Compound Name(5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate
PubChem CID4530817
Molecular FormulaC21H13Cl2NO2
Molecular Weight382.25 g/mol
Exact Mass381.03
IUPAC Name(5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate
SMILESCc1ccc2c(Cl)cc(Cl)c(OC(=O)c3ccc4ccccc4c3)c2n1
InChIInChI=1S/C21H13Cl2NO2/c1-12-6-9-16-17(22)11-18(23)20(19(16)24-12)26-21(25)15-8-7-13-4-2-3-5-14(13)10-15/h2-11H,1H3
InChIKeyYGXOZWSIAUXESJ-UHFFFAOYSA-N
XLogP6.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.25
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate?
The IUPAC name of (5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate (CID 4530817) is (5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate.
What is the SMILES notation for (5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate?
The canonical SMILES for (5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate is Cc1ccc2c(Cl)cc(Cl)c(OC(=O)c3ccc4ccccc4c3)c2n1.
What is the InChIKey of (5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate?
The InChIKey is YGXOZWSIAUXESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2NO2/c1-12-6-9-16-17(22)11-18(23)20(19(16)24-12)26-21(25)15-8-7-13-4-2-3-5-14(13)10-15/h2-11H,1H3.
What are the key properties of (5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate?
(5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate has a molecular weight of 382.25 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate is sourced from PubChem (CID 4530817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).