tert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C27H30F3NO3 — CID 58248001

IUPACtert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCc1cccc(C(CC(=O)/C=C/c2ccc3c(c2)CCC3NC(=O)OC(C)(C)C)C(F)(F)F)c1
InChIInChI=1S/C27H30F3NO3/c1-17-6-5-7-20(14-17)23(27(28,29)30)16-21(32)11-8-18-9-12-22-19(15-18)10-13-24(22)31-25(33)34-26(2,3)4/h5-9,11-12,14-15,23-24H,10,13,16H2,1-4H3,(H,31,33)/b11-8+
InChIKeyKXQIFXQVQMIAKQ-DHZHZOJOSA-N
MW473.54 g/mol
LogP6.83
Rot. Bonds6

About tert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 58248001) has the molecular formula C27H30F3NO3 and a molecular weight of 473.54 g/mol. Its IUPAC name is tert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID58248001
Molecular FormulaC27H30F3NO3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Nametert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCc1cccc(C(CC(=O)/C=C/c2ccc3c(c2)CCC3NC(=O)OC(C)(C)C)C(F)(F)F)c1
InChIInChI=1S/C27H30F3NO3/c1-17-6-5-7-20(14-17)23(27(28,29)30)16-21(32)11-8-18-9-12-22-19(15-18)10-13-24(22)31-25(33)34-26(2,3)4/h5-9,11-12,14-15,23-24H,10,13,16H2,1-4H3,(H,31,33)/b11-8+
InChIKeyKXQIFXQVQMIAKQ-DHZHZOJOSA-N
XLogP6.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 58248001) is tert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is Cc1cccc(C(CC(=O)/C=C/c2ccc3c(c2)CCC3NC(=O)OC(C)(C)C)C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is KXQIFXQVQMIAKQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H30F3NO3/c1-17-6-5-7-20(14-17)23(27(28,29)30)16-21(32)11-8-18-9-12-22-19(15-18)10-13-24(22)31-25(33)34-26(2,3)4/h5-9,11-12,14-15,23-24H,10,13,16H2,1-4H3,(H,31,33)/b11-8+.
What are the key properties of tert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 473.54 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(E)-6,6,6-trifluoro-5-(3-methylphenyl)-3-oxohex-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 58248001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).