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

C22H17F6NO4 — CID 155181450

IUPAC(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F6NO4/c23-21(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/h1-2,4,6-10,18H,3,5,11H2,(H,29,32)(H,30,31)/b6-2+
InChIKeyCAYHFUPVYNBIFT-QHHAFSJGSA-N
MW473.37 g/mol
LogP5.74
Rot. Bonds5

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

(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (PubChem CID 155181450) has the molecular formula C22H17F6NO4 and a molecular weight of 473.37 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.

Molecular Properties

Compound Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
PubChem CID155181450
Molecular FormulaC22H17F6NO4
Molecular Weight473.37 g/mol
Exact Mass473.11
IUPAC Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F6NO4/c23-21(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/h1-2,4,6-10,18H,3,5,11H2,(H,29,32)(H,30,31)/b6-2+
InChIKeyCAYHFUPVYNBIFT-QHHAFSJGSA-N
XLogP5.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.74
H-Bond Donors ≤ 52
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 (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (CID 155181450) is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.
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?
The canonical SMILES for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is 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?
The InChIKey is CAYHFUPVYNBIFT-QHHAFSJGSA-N. The full InChI is InChI=1S/C22H17F6NO4/c23-21(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/h1-2,4,6-10,18H,3,5,11H2,(H,29,32)(H,30,31)/b6-2+.
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?
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid has a molecular weight of 473.37 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 155181450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).