(E)-but-2-enedioic acid;(6-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol

C22H25ClN2O5 — CID 45053545

IUPAC(E)-but-2-enedioic acid;(6-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol
SMILESCN1CCC(C(O)(c2ccccc2)c2cccc(Cl)n2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H21ClN2O.C4H4O4/c1-21-12-10-15(11-13-21)18(22,14-6-3-2-4-7-14)16-8-5-9-17(19)20-16;5-3(6)1-2-4(7)8/h2-9,15,22H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPKQYTBXJJMTVLU-WLHGVMLRSA-N
MW432.90 g/mol
LogP3.02
Rot. Bonds5

About (E)-but-2-enedioic acid;(6-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol

(E)-but-2-enedioic acid;(6-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol (PubChem CID 45053545) has the molecular formula C22H25ClN2O5 and a molecular weight of 432.90 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(6-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(6-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol
PubChem CID45053545
Molecular FormulaC22H25ClN2O5
Molecular Weight432.90 g/mol
Exact Mass432.15
IUPAC Name(E)-but-2-enedioic acid;(6-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol
SMILESCN1CCC(C(O)(c2ccccc2)c2cccc(Cl)n2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H21ClN2O.C4H4O4/c1-21-12-10-15(11-13-21)18(22,14-6-3-2-4-7-14)16-8-5-9-17(19)20-16;5-3(6)1-2-4(7)8/h2-9,15,22H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPKQYTBXJJMTVLU-WLHGVMLRSA-N
XLogP3.02
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol?
The IUPAC name of (E)-but-2-enedioic acid;(6-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol (CID 45053545) is (E)-but-2-enedioic acid;(6-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol.
What is the SMILES notation for (E)-but-2-enedioic acid;(6-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol?
The canonical SMILES for (E)-but-2-enedioic acid;(6-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol is CN1CCC(C(O)(c2ccccc2)c2cccc(Cl)n2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(6-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol?
The InChIKey is PKQYTBXJJMTVLU-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H21ClN2O.C4H4O4/c1-21-12-10-15(11-13-21)18(22,14-6-3-2-4-7-14)16-8-5-9-17(19)20-16;5-3(6)1-2-4(7)8/h2-9,15,22H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(6-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol?
(E)-but-2-enedioic acid;(6-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol has a molecular weight of 432.90 g/mol, XLogP of 3.02, 5 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-chloro-2-pyridinyl)-(1-methylpiperidin-4-yl)-phenylmethanol is sourced from PubChem (CID 45053545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).