(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C48H42F12N2O8 — CID 165029283

IUPAC(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(/C=C/C(=O)O)cc21
InChIInChI=1S/C25H23F6NO4.C23H19F6NO4/c1-3-35-22(33)9-5-15-4-6-17-7-8-21(20(17)12-15)32(2)23(34)36-14-16-10-18(24(26,27)28)13-19(11-16)25(29,30)31;1-30(19-6-5-15-4-2-13(10-18(15)19)3-7-20(31)32)21(33)34-12-14-8-16(22(24,25)26)11-17(9-14)23(27,28)29/h4-6,9-13,21H,3,7-8,14H2,1-2H3;2-4,7-11,19H,5-6,12H2,1H3,(H,31,32)/b9-5+;7-3+
InChIKeyMJQQBKMKYQNMJY-JGBAAPDBSA-N
MW1002.85 g/mol
LogP12.63
Rot. Bonds11

About (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 165029283) has the molecular formula C48H42F12N2O8 and a molecular weight of 1002.85 g/mol. Its IUPAC name is (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID165029283
Molecular FormulaC48H42F12N2O8
Molecular Weight1002.85 g/mol
Exact Mass1002.27
IUPAC Name(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(/C=C/C(=O)O)cc21
InChIInChI=1S/C25H23F6NO4.C23H19F6NO4/c1-3-35-22(33)9-5-15-4-6-17-7-8-21(20(17)12-15)32(2)23(34)36-14-16-10-18(24(26,27)28)13-19(11-16)25(29,30)31;1-30(19-6-5-15-4-2-13(10-18(15)19)3-7-20(31)32)21(33)34-12-14-8-16(22(24,25)26)11-17(9-14)23(27,28)29/h4-6,9-13,21H,3,7-8,14H2,1-2H3;2-4,7-11,19H,5-6,12H2,1H3,(H,31,32)/b9-5+;7-3+
InChIKeyMJQQBKMKYQNMJY-JGBAAPDBSA-N
XLogP12.63
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.85
LogP ≤ 512.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 165029283) is (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(/C=C/C(=O)O)cc21.
What is the InChIKey of (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is MJQQBKMKYQNMJY-JGBAAPDBSA-N. The full InChI is InChI=1S/C25H23F6NO4.C23H19F6NO4/c1-3-35-22(33)9-5-15-4-6-17-7-8-21(20(17)12-15)32(2)23(34)36-14-16-10-18(24(26,27)28)13-19(11-16)25(29,30)31;1-30(19-6-5-15-4-2-13(10-18(15)19)3-7-20(31)32)21(33)34-12-14-8-16(22(24,25)26)11-17(9-14)23(27,28)29/h4-6,9-13,21H,3,7-8,14H2,1-2H3;2-4,7-11,19H,5-6,12H2,1H3,(H,31,32)/b9-5+;7-3+.
What are the key properties of (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 1002.85 g/mol, XLogP of 12.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 165029283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).