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

C28H31F6NO6 — CID 142945253

IUPACethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2C(C(CC2=CCC(C(F)(F)F)=CC(C(F)(F)F)=C2)OC(C)=O)CC1C
InChIInChI=1S/C28H31F6NO6/c1-6-40-26(37)35-15(2)9-21(20-13-24(38-4)25(39-5)14-22(20)35)23(41-16(3)36)11-17-7-8-18(27(29,30)31)12-19(10-17)28(32,33)34/h7,10,12-15,21,23H,6,8-9,11H2,1-5H3
InChIKeyYHPCDNIOZPFWHB-UHFFFAOYSA-N
MW591.55 g/mol
LogP7.17
Rot. Bonds7

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

ethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 142945253) has the molecular formula C28H31F6NO6 and a molecular weight of 591.55 g/mol. Its IUPAC name is ethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID142945253
Molecular FormulaC28H31F6NO6
Molecular Weight591.55 g/mol
Exact Mass591.21
IUPAC Nameethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2C(C(CC2=CCC(C(F)(F)F)=CC(C(F)(F)F)=C2)OC(C)=O)CC1C
InChIInChI=1S/C28H31F6NO6/c1-6-40-26(37)35-15(2)9-21(20-13-24(38-4)25(39-5)14-22(20)35)23(41-16(3)36)11-17-7-8-18(27(29,30)31)12-19(10-17)28(32,33)34/h7,10,12-15,21,23H,6,8-9,11H2,1-5H3
InChIKeyYHPCDNIOZPFWHB-UHFFFAOYSA-N
XLogP7.17
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.55
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 142945253) is ethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(OC)cc2C(C(CC2=CCC(C(F)(F)F)=CC(C(F)(F)F)=C2)OC(C)=O)CC1C.
What is the InChIKey of ethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is YHPCDNIOZPFWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6NO6/c1-6-40-26(37)35-15(2)9-21(20-13-24(38-4)25(39-5)14-22(20)35)23(41-16(3)36)11-17-7-8-18(27(29,30)31)12-19(10-17)28(32,33)34/h7,10,12-15,21,23H,6,8-9,11H2,1-5H3.
What are the key properties of ethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 591.55 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 142945253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).