(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C35H37F3N2O10 — CID 10146742

IUPAC(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2C(N)CC1CC.Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C15H19F3N2O2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-3-10-8-12(19)11-7-9(15(16,17)18)5-6-13(11)20(10)14(21)22-4-2/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);5-7,10,12H,3-4,8,19H2,1-2H3/t15-,16-;/m0./s1
InChIKeyIMTAQLATWYNPFQ-MOGJOVFKSA-N
MW702.68 g/mol
LogP6.07
Rot. Bonds9

About (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 10146742) has the molecular formula C35H37F3N2O10 and a molecular weight of 702.68 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID10146742
Molecular FormulaC35H37F3N2O10
Molecular Weight702.68 g/mol
Exact Mass702.24
IUPAC Name(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2C(N)CC1CC.Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C15H19F3N2O2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-3-10-8-12(19)11-7-9(15(16,17)18)5-6-13(11)20(10)14(21)22-4-2/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);5-7,10,12H,3-4,8,19H2,1-2H3/t15-,16-;/m0./s1
InChIKeyIMTAQLATWYNPFQ-MOGJOVFKSA-N
XLogP6.07
TPSA182.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.68
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 10146742) is (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2C(N)CC1CC.Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is IMTAQLATWYNPFQ-MOGJOVFKSA-N. The full InChI is InChI=1S/C20H18O8.C15H19F3N2O2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-3-10-8-12(19)11-7-9(15(16,17)18)5-6-13(11)20(10)14(21)22-4-2/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);5-7,10,12H,3-4,8,19H2,1-2H3/t15-,16-;/m0./s1.
What are the key properties of (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 702.68 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 10146742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).