but-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine

C23H27NO5 — CID 67831037

IUPACbut-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine
SMILESCc1ccc(-c2ccccc2COC2CCNCC2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H23NO.C4H4O4/c1-15-6-8-16(9-7-15)19-5-3-2-4-17(19)14-21-18-10-12-20-13-11-18;5-3(6)1-2-4(7)8/h2-9,18,20H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyVDSVZGFQMBUMJN-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.64
Rot. Bonds6

About but-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine

but-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine (PubChem CID 67831037) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is but-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine.

Molecular Properties

Compound Namebut-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine
PubChem CID67831037
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namebut-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine
SMILESCc1ccc(-c2ccccc2COC2CCNCC2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H23NO.C4H4O4/c1-15-6-8-16(9-7-15)19-5-3-2-4-17(19)14-21-18-10-12-20-13-11-18;5-3(6)1-2-4(7)8/h2-9,18,20H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyVDSVZGFQMBUMJN-UHFFFAOYSA-N
XLogP3.64
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine?
The IUPAC name of but-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine (CID 67831037) is but-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine.
What is the SMILES notation for but-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine?
The canonical SMILES for but-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine is Cc1ccc(-c2ccccc2COC2CCNCC2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine?
The InChIKey is VDSVZGFQMBUMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO.C4H4O4/c1-15-6-8-16(9-7-15)19-5-3-2-4-17(19)14-21-18-10-12-20-13-11-18;5-3(6)1-2-4(7)8/h2-9,18,20H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine?
but-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine has a molecular weight of 397.47 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-[[2-(4-methylphenyl)phenyl]methoxy]piperidine is sourced from PubChem (CID 67831037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).