but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile

C24H22N2O5 — CID 70626988

IUPACbut-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile
SMILESCN1CCC(=C2c3ccccc3Oc3ccc(C#N)cc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H18N2O.C4H4O4/c1-22-10-8-15(9-11-22)20-16-4-2-3-5-18(16)23-19-7-6-14(13-21)12-17(19)20;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyUZNFCWJEVVYXGR-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.90
Rot. Bonds2

About but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile

but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile (PubChem CID 70626988) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile.

Molecular Properties

Compound Namebut-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile
PubChem CID70626988
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namebut-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile
SMILESCN1CCC(=C2c3ccccc3Oc3ccc(C#N)cc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H18N2O.C4H4O4/c1-22-10-8-15(9-11-22)20-16-4-2-3-5-18(16)23-19-7-6-14(13-21)12-17(19)20;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyUZNFCWJEVVYXGR-UHFFFAOYSA-N
XLogP3.90
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.90
H-Bond Donors ≤ 52
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 but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile?
The IUPAC name of but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile (CID 70626988) is but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile.
What is the SMILES notation for but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile?
The canonical SMILES for but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile is CN1CCC(=C2c3ccccc3Oc3ccc(C#N)cc32)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile?
The InChIKey is UZNFCWJEVVYXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O.C4H4O4/c1-22-10-8-15(9-11-22)20-16-4-2-3-5-18(16)23-19-7-6-14(13-21)12-17(19)20;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile?
but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile has a molecular weight of 418.45 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;9-(1-methylpiperidin-4-ylidene)xanthene-2-carbonitrile is sourced from PubChem (CID 70626988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).