[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

C26H25F6NO4 — CID 155181479

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCCOCC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C26H25F6NO4/c1-3-36-15-21(34)8-5-16-4-6-18-7-9-23(22(18)12-16)33(2)24(35)37-14-17-10-19(25(27,28)29)13-20(11-17)26(30,31)32/h4-6,8,10-13,23H,3,7,9,14-15H2,1-2H3/b8-5+
InChIKeyNYEGYVJQBJBBHN-VMPITWQZSA-N
MW529.48 g/mol
LogP6.60
Rot. Bonds8

About [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (PubChem CID 155181479) has the molecular formula C26H25F6NO4 and a molecular weight of 529.48 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
PubChem CID155181479
Molecular FormulaC26H25F6NO4
Molecular Weight529.48 g/mol
Exact Mass529.17
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCCOCC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C26H25F6NO4/c1-3-36-15-21(34)8-5-16-4-6-18-7-9-23(22(18)12-16)33(2)24(35)37-14-17-10-19(25(27,28)29)13-20(11-17)26(30,31)32/h4-6,8,10-13,23H,3,7,9,14-15H2,1-2H3/b8-5+
InChIKeyNYEGYVJQBJBBHN-VMPITWQZSA-N
XLogP6.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (CID 155181479) is [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is CCOCC(=O)/C=C/c1ccc2c(c1)C(N(C)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The InChIKey is NYEGYVJQBJBBHN-VMPITWQZSA-N. The full InChI is InChI=1S/C26H25F6NO4/c1-3-36-15-21(34)8-5-16-4-6-18-7-9-23(22(18)12-16)33(2)24(35)37-14-17-10-19(25(27,28)29)13-20(11-17)26(30,31)32/h4-6,8,10-13,23H,3,7,9,14-15H2,1-2H3/b8-5+.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
[3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate has a molecular weight of 529.48 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl N-[6-[(E)-4-ethoxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is sourced from PubChem (CID 155181479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).