(E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile

C22H21FN2O5 — CID 69137299

IUPAC(E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile
SMILESN#Cc1c(F)ccc(-c2ccccc2)c1COC1CCNC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H17FN2O.C4H4O4/c19-18-7-6-15(13-4-2-1-3-5-13)17(16(18)10-20)12-22-14-8-9-21-11-14;5-3(6)1-2-4(7)8/h1-7,14,21H,8-9,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKFPTZYZIVGHXCK-WLHGVMLRSA-N
MW412.42 g/mol
LogP2.95
Rot. Bonds6

About (E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile

(E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile (PubChem CID 69137299) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile
PubChem CID69137299
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name(E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile
SMILESN#Cc1c(F)ccc(-c2ccccc2)c1COC1CCNC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H17FN2O.C4H4O4/c19-18-7-6-15(13-4-2-1-3-5-13)17(16(18)10-20)12-22-14-8-9-21-11-14;5-3(6)1-2-4(7)8/h1-7,14,21H,8-9,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKFPTZYZIVGHXCK-WLHGVMLRSA-N
XLogP2.95
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile?
The IUPAC name of (E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile (CID 69137299) is (E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile.
What is the SMILES notation for (E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile?
The canonical SMILES for (E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile is N#Cc1c(F)ccc(-c2ccccc2)c1COC1CCNC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile?
The InChIKey is KFPTZYZIVGHXCK-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H17FN2O.C4H4O4/c19-18-7-6-15(13-4-2-1-3-5-13)17(16(18)10-20)12-22-14-8-9-21-11-14;5-3(6)1-2-4(7)8/h1-7,14,21H,8-9,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile?
(E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile has a molecular weight of 412.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;6-fluoro-3-phenyl-2-(pyrrolidin-3-yloxymethyl)benzonitrile is sourced from PubChem (CID 69137299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).