ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C26H27F6NO6 — CID 58656634

IUPACethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2C(C(OC(C)=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1C
InChIInChI=1S/C26H27F6NO6/c1-6-38-24(35)33-13(2)7-19(18-11-21(36-4)22(37-5)12-20(18)33)23(39-14(3)34)15-8-16(25(27,28)29)10-17(9-15)26(30,31)32/h8-13,19,23H,6-7H2,1-5H3
InChIKeyLDAGYLFVUJYQRB-UHFFFAOYSA-N
MW563.49 g/mol
LogP6.88
Rot. Bonds6

About ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 58656634) has the molecular formula C26H27F6NO6 and a molecular weight of 563.49 g/mol. Its IUPAC name is ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID58656634
Molecular FormulaC26H27F6NO6
Molecular Weight563.49 g/mol
Exact Mass563.17
IUPAC Nameethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2C(C(OC(C)=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1C
InChIInChI=1S/C26H27F6NO6/c1-6-38-24(35)33-13(2)7-19(18-11-21(36-4)22(37-5)12-20(18)33)23(39-14(3)34)15-8-16(25(27,28)29)10-17(9-15)26(30,31)32/h8-13,19,23H,6-7H2,1-5H3
InChIKeyLDAGYLFVUJYQRB-UHFFFAOYSA-N
XLogP6.88
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.49
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 58656634) is ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(OC)cc2C(C(OC(C)=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1C.
What is the InChIKey of ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is LDAGYLFVUJYQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6NO6/c1-6-38-24(35)33-13(2)7-19(18-11-21(36-4)22(37-5)12-20(18)33)23(39-14(3)34)15-8-16(25(27,28)29)10-17(9-15)26(30,31)32/h8-13,19,23H,6-7H2,1-5H3.
What are the key properties of ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 563.49 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 58656634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).