(Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine

C26H24FNO5 — CID 67651719

IUPAC(Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine
SMILESN[C@@H]1Cc2ccccc2[C@@H]1Cc1ccc(Oc2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H20FNO.C4H4O4/c23-17-7-11-19(12-8-17)25-18-9-5-15(6-10-18)13-21-20-4-2-1-3-16(20)14-22(21)24;5-3(6)1-2-4(7)8/h1-12,21-22H,13-14,24H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t21-,22+;/m0./s1
InChIKeyLXGZLCJUBAFKLD-IVANRGOOSA-N
MW449.48 g/mol
LogP4.54
Rot. Bonds6

About (Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine

(Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine (PubChem CID 67651719) has the molecular formula C26H24FNO5 and a molecular weight of 449.48 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine
PubChem CID67651719
Molecular FormulaC26H24FNO5
Molecular Weight449.48 g/mol
Exact Mass449.16
IUPAC Name(Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine
SMILESN[C@@H]1Cc2ccccc2[C@@H]1Cc1ccc(Oc2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H20FNO.C4H4O4/c23-17-7-11-19(12-8-17)25-18-9-5-15(6-10-18)13-21-20-4-2-1-3-16(20)14-22(21)24;5-3(6)1-2-4(7)8/h1-12,21-22H,13-14,24H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t21-,22+;/m0./s1
InChIKeyLXGZLCJUBAFKLD-IVANRGOOSA-N
XLogP4.54
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.54
H-Bond Donors ≤ 53
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 (Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine (CID 67651719) is (Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine is N[C@@H]1Cc2ccccc2[C@@H]1Cc1ccc(Oc2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine?
The InChIKey is LXGZLCJUBAFKLD-IVANRGOOSA-N. The full InChI is InChI=1S/C22H20FNO.C4H4O4/c23-17-7-11-19(12-8-17)25-18-9-5-15(6-10-18)13-21-20-4-2-1-3-16(20)14-22(21)24;5-3(6)1-2-4(7)8/h1-12,21-22H,13-14,24H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t21-,22+;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine?
(Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine has a molecular weight of 449.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(1S,2R)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine is sourced from PubChem (CID 67651719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).