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

C46H38F12N2O8 — CID 164983317

IUPAC(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F6NO4.C22H17F6NO4/c1-2-34-21(32)8-4-14-3-6-19-16(9-14)5-7-20(19)31-22(33)35-13-15-10-17(23(25,26)27)12-18(11-15)24(28,29)30;23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)11-33-20(32)29-18-5-3-14-7-12(1-4-17(14)18)2-6-19(30)31/h3-4,6,8-12,20H,2,5,7,13H2,1H3,(H,31,33);1-2,4,6-10,18H,3,5,11H2,(H,29,32)(H,30,31)/b8-4+;6-2+
InChIKeyFULSMLBMNPSGCF-BLVBKPNNSA-N
MW974.79 g/mol
LogP11.95
Rot. Bonds11

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

(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 164983317) has the molecular formula C46H38F12N2O8 and a molecular weight of 974.79 g/mol. Its IUPAC name is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID164983317
Molecular FormulaC46H38F12N2O8
Molecular Weight974.79 g/mol
Exact Mass974.24
IUPAC Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F6NO4.C22H17F6NO4/c1-2-34-21(32)8-4-14-3-6-19-16(9-14)5-7-20(19)31-22(33)35-13-15-10-17(23(25,26)27)12-18(11-15)24(28,29)30;23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)11-33-20(32)29-18-5-3-14-7-12(1-4-17(14)18)2-6-19(30)31/h3-4,6,8-12,20H,2,5,7,13H2,1H3,(H,31,33);1-2,4,6-10,18H,3,5,11H2,(H,29,32)(H,30,31)/b8-4+;6-2+
InChIKeyFULSMLBMNPSGCF-BLVBKPNNSA-N
XLogP11.95
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.79
LogP ≤ 511.95
H-Bond Donors ≤ 53
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-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate with MolForge

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Related Compounds

methyl 3-((1-(benzyloxycarbonylamino)-2,3-dihydro-1H-inden-5-yl)methyl)-5-(trifluoromethyl)benzoate
CID 68155834
benzyl 5-(3-(hydroxymethyl)-5-(trifluoromethyl)benzyl)-2,3-dihydro-1H-inden-1-ylcarbamate
CID 70223911
benzyl N-[5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 141275715
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155169023
ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181062
ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181139
[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
CID 155181296
[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 155181391
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155181450
[3,5-bis(trifluoromethyl)phenyl]methyl N-[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 155181463
(E)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155181472
[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
CID 155181473

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 164983317) is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is FULSMLBMNPSGCF-BLVBKPNNSA-N. The full InChI is InChI=1S/C24H21F6NO4.C22H17F6NO4/c1-2-34-21(32)8-4-14-3-6-19-16(9-14)5-7-20(19)31-22(33)35-13-15-10-17(23(25,26)27)12-18(11-15)24(28,29)30;23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)11-33-20(32)29-18-5-3-14-7-12(1-4-17(14)18)2-6-19(30)31/h3-4,6,8-12,20H,2,5,7,13H2,1H3,(H,31,33);1-2,4,6-10,18H,3,5,11H2,(H,29,32)(H,30,31)/b8-4+;6-2+.
What are the key properties of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 974.79 g/mol, XLogP of 11.95, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 164983317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).