but-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one

C25H27ClN2O6 — CID 67845426

IUPACbut-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one
SMILESO=C(O)C=CC(=O)O.O=c1c2ccc(Cl)cc2on1CC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H23ClN2O2.C4H4O4/c22-18-6-7-19-20(14-18)26-24(21(19)25)15-17-9-12-23(13-10-17)11-8-16-4-2-1-3-5-16;5-3(6)1-2-4(7)8/h1-7,14,17H,8-13,15H2;1-2H,(H,5,6)(H,7,8)
InChIKeyWOKWZFGAKPLPEV-UHFFFAOYSA-N
MW486.95 g/mol
LogP3.91
Rot. Bonds7

About but-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one

but-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one (PubChem CID 67845426) has the molecular formula C25H27ClN2O6 and a molecular weight of 486.95 g/mol. Its IUPAC name is but-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one.

Molecular Properties

Compound Namebut-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one
PubChem CID67845426
Molecular FormulaC25H27ClN2O6
Molecular Weight486.95 g/mol
Exact Mass486.16
IUPAC Namebut-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one
SMILESO=C(O)C=CC(=O)O.O=c1c2ccc(Cl)cc2on1CC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H23ClN2O2.C4H4O4/c22-18-6-7-19-20(14-18)26-24(21(19)25)15-17-9-12-23(13-10-17)11-8-16-4-2-1-3-5-16;5-3(6)1-2-4(7)8/h1-7,14,17H,8-13,15H2;1-2H,(H,5,6)(H,7,8)
InChIKeyWOKWZFGAKPLPEV-UHFFFAOYSA-N
XLogP3.91
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.95
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one
CID 67845427
6-fluoro-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one
CID 22068396
2-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-3-one
CID 22068236
but-2-enedioic acid;1-(2-phenylethyl)-N-pyrrol-1-ylpiperidin-4-amine
CID 70414111
(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 174292430
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
(E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide
CID 158094757
but-2-enedioic acid;2-methylsulfanyl-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 3076327
5-chloro-3-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole
CID 67845365
1-[1-(2-phenylethyl)piperidin-4-yl]propan-2-one
CID 91066531
(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine
CID 11682970
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide
CID 6449214

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one?
The IUPAC name of but-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one (CID 67845426) is but-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one.
What is the SMILES notation for but-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one?
The canonical SMILES for but-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one is O=C(O)C=CC(=O)O.O=c1c2ccc(Cl)cc2on1CC1CCN(CCc2ccccc2)CC1.
What is the InChIKey of but-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one?
The InChIKey is WOKWZFGAKPLPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2.C4H4O4/c22-18-6-7-19-20(14-18)26-24(21(19)25)15-17-9-12-23(13-10-17)11-8-16-4-2-1-3-5-16;5-3(6)1-2-4(7)8/h1-7,14,17H,8-13,15H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one?
but-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one has a molecular weight of 486.95 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;6-chloro-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1,2-benzoxazol-3-one is sourced from PubChem (CID 67845426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).