(5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate

C17H8Cl3F2NO2 — CID 5162036

IUPAC(5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate
SMILESCc1ccc2c(Cl)cc(Cl)c(OC(=O)c3cc(F)c(F)cc3Cl)c2n1
InChIInChI=1S/C17H8Cl3F2NO2/c1-7-2-3-8-10(18)5-12(20)16(15(8)23-7)25-17(24)9-4-13(21)14(22)6-11(9)19/h2-6H,1H3
InChIKeyKIRGHJYZUJCYLH-UHFFFAOYSA-N
MW402.61 g/mol
LogP6.00
Rot. Bonds2

About (5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate

(5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate (PubChem CID 5162036) has the molecular formula C17H8Cl3F2NO2 and a molecular weight of 402.61 g/mol. Its IUPAC name is (5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name(5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate
PubChem CID5162036
Molecular FormulaC17H8Cl3F2NO2
Molecular Weight402.61 g/mol
Exact Mass400.96
IUPAC Name(5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate
SMILESCc1ccc2c(Cl)cc(Cl)c(OC(=O)c3cc(F)c(F)cc3Cl)c2n1
InChIInChI=1S/C17H8Cl3F2NO2/c1-7-2-3-8-10(18)5-12(20)16(15(8)23-7)25-17(24)9-4-13(21)14(22)6-11(9)19/h2-6H,1H3
InChIKeyKIRGHJYZUJCYLH-UHFFFAOYSA-N
XLogP6.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.61
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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) 2-chloro-4,5-difluorobenzoate?
The IUPAC name of (5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate (CID 5162036) is (5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for (5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for (5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate is Cc1ccc2c(Cl)cc(Cl)c(OC(=O)c3cc(F)c(F)cc3Cl)c2n1.
What is the InChIKey of (5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate?
The InChIKey is KIRGHJYZUJCYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl3F2NO2/c1-7-2-3-8-10(18)5-12(20)16(15(8)23-7)25-17(24)9-4-13(21)14(22)6-11(9)19/h2-6H,1H3.
What are the key properties of (5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate?
(5,7-dichloro-2-methylquinolin-8-yl) 2-chloro-4,5-difluorobenzoate has a molecular weight of 402.61 g/mol, XLogP of 6.00, 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) 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 5162036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).