2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate

C30H34F6N2O8 — CID 87953001

IUPAC2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(OC)c(OC)cc2N1C(=O)OCC
InChIInChI=1S/C30H34F6N2O8/c1-6-8-9-46-26(39)23-14-21(20-13-24(42-3)25(43-4)15-22(20)38(23)28(41)45-7-2)37(27(40)44-5)16-17-10-18(29(31,32)33)12-19(11-17)30(34,35)36/h10-13,15,21,23H,6-9,14,16H2,1-5H3
InChIKeyRBOZPBXSKSJMBW-UHFFFAOYSA-N
MW664.60 g/mol
LogP7.13
Rot. Bonds10

About 2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate

2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate (PubChem CID 87953001) has the molecular formula C30H34F6N2O8 and a molecular weight of 664.60 g/mol. Its IUPAC name is 2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate
PubChem CID87953001
Molecular FormulaC30H34F6N2O8
Molecular Weight664.60 g/mol
Exact Mass664.22
IUPAC Name2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(OC)c(OC)cc2N1C(=O)OCC
InChIInChI=1S/C30H34F6N2O8/c1-6-8-9-46-26(39)23-14-21(20-13-24(42-3)25(43-4)15-22(20)38(23)28(41)45-7-2)37(27(40)44-5)16-17-10-18(29(31,32)33)12-19(11-17)30(34,35)36/h10-13,15,21,23H,6-9,14,16H2,1-5H3
InChIKeyRBOZPBXSKSJMBW-UHFFFAOYSA-N
XLogP7.13
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.60
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate?
The IUPAC name of 2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate (CID 87953001) is 2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate.
What is the SMILES notation for 2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate?
The canonical SMILES for 2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate is CCCCOC(=O)C1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(OC)c(OC)cc2N1C(=O)OCC.
What is the InChIKey of 2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate?
The InChIKey is RBOZPBXSKSJMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N2O8/c1-6-8-9-46-26(39)23-14-21(20-13-24(42-3)25(43-4)15-22(20)38(23)28(41)45-7-2)37(27(40)44-5)16-17-10-18(29(31,32)33)12-19(11-17)30(34,35)36/h10-13,15,21,23H,6-9,14,16H2,1-5H3.
What are the key properties of 2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate?
2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate has a molecular weight of 664.60 g/mol, XLogP of 7.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate is sourced from PubChem (CID 87953001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).