ethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate

C23H23F5N2O5 — CID 87907846

IUPACethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2C(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)CC1C
InChIInChI=1S/C23H23F5N2O5/c1-5-35-23(32)30-10(2)6-11(12-7-14(33-3)15(34-4)8-13(12)30)9-29-22(31)16-17(24)19(26)21(28)20(27)18(16)25/h7-8,10-11H,5-6,9H2,1-4H3,(H,29,31)
InChIKeyUKDLPNQYLVUXPY-UHFFFAOYSA-N
MW502.44 g/mol
LogP4.67
Rot. Bonds6

About ethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 87907846) has the molecular formula C23H23F5N2O5 and a molecular weight of 502.44 g/mol. Its IUPAC name is ethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID87907846
Molecular FormulaC23H23F5N2O5
Molecular Weight502.44 g/mol
Exact Mass502.15
IUPAC Nameethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2C(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)CC1C
InChIInChI=1S/C23H23F5N2O5/c1-5-35-23(32)30-10(2)6-11(12-7-14(33-3)15(34-4)8-13(12)30)9-29-22(31)16-17(24)19(26)21(28)20(27)18(16)25/h7-8,10-11H,5-6,9H2,1-4H3,(H,29,31)
InChIKeyUKDLPNQYLVUXPY-UHFFFAOYSA-N
XLogP4.67
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 87907846) is ethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(OC)cc2C(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)CC1C.
What is the InChIKey of ethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is UKDLPNQYLVUXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N2O5/c1-5-35-23(32)30-10(2)6-11(12-7-14(33-3)15(34-4)8-13(12)30)9-29-22(31)16-17(24)19(26)21(28)20(27)18(16)25/h7-8,10-11H,5-6,9H2,1-4H3,(H,29,31).
What are the key properties of ethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 502.44 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dimethoxy-2-methyl-4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 87907846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).