(Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole

C26H30N2O5 — CID 67627939

IUPAC(Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole
SMILESCCCc1noc2ccccc12.O=C(O)/C=C\C(=O)OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H19NO4.C10H11NO/c18-15(19)6-7-16(20)21-14-8-10-17(11-9-14)12-13-4-2-1-3-5-13;1-2-5-9-8-6-3-4-7-10(8)12-11-9/h1-7,14H,8-12H2,(H,18,19);3-4,6-7H,2,5H2,1H3/b7-6-;
InChIKeyAGOZMYCOOMKRFR-NAFXZHHSSA-N
MW450.54 g/mol
LogP4.62
Rot. Bonds7

About (Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole

(Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole (PubChem CID 67627939) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole.

Molecular Properties

Compound Name(Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole
PubChem CID67627939
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole
SMILESCCCc1noc2ccccc12.O=C(O)/C=C\C(=O)OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H19NO4.C10H11NO/c18-15(19)6-7-16(20)21-14-8-10-17(11-9-14)12-13-4-2-1-3-5-13;1-2-5-9-8-6-3-4-7-10(8)12-11-9/h1-7,14H,8-12H2,(H,18,19);3-4,6-7H,2,5H2,1H3/b7-6-;
InChIKeyAGOZMYCOOMKRFR-NAFXZHHSSA-N
XLogP4.62
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole with MolForge

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Launch Full Analysis

Related Compounds

4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid
CID 67627943
4-(1-benzylpiperidin-4-yl)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid
CID 67628519
3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid
CID 70129743
3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole
CID 18377472
(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 174292430
3-[2-(4-methoxypiperidin-1-yl)ethyl]-1,2-benzoxazole
CID 22989642
3-(1-benzylpiperidin-4-yl)-1,2-benzoxazole;ethane
CID 91553600
(1-methylpiperidin-3-yl) 2-(1,2-benzoxazol-3-yl)acetate
CID 13247709
2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)
CID 70410215
(1-benzylpiperidin-4-yl) 3-oxobutanoate
CID 13108113
3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909479
(1-benzylpiperidin-4-yl) prop-2-enyl carbonate
CID 11242829

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole?
The IUPAC name of (Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole (CID 67627939) is (Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole.
What is the SMILES notation for (Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole?
The canonical SMILES for (Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole is CCCc1noc2ccccc12.O=C(O)/C=C\C(=O)OC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole?
The InChIKey is AGOZMYCOOMKRFR-NAFXZHHSSA-N. The full InChI is InChI=1S/C16H19NO4.C10H11NO/c18-15(19)6-7-16(20)21-14-8-10-17(11-9-14)12-13-4-2-1-3-5-13;1-2-5-9-8-6-3-4-7-10(8)12-11-9/h1-7,14H,8-12H2,(H,18,19);3-4,6-7H,2,5H2,1H3/b7-6-;.
What are the key properties of (Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole?
(Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole has a molecular weight of 450.54 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole is sourced from PubChem (CID 67627939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).