but-2-enedioic acid;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid

C28H35NO7 — CID 67903127

IUPACbut-2-enedioic acid;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCC(OCc2ccccc2-c2ccc(C)cc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H31NO3.C4H4O4/c1-3-6-23(24(26)27)25-15-13-21(14-16-25)28-17-20-7-4-5-8-22(20)19-11-9-18(2)10-12-19;5-3(6)1-2-4(7)8/h4-5,7-12,21,23H,3,6,13-17H2,1-2H3,(H,26,27);1-2H,(H,5,6)(H,7,8)
InChIKeyKSGGFHRHPXZZQR-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.61
Rot. Bonds10

About but-2-enedioic acid;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid

but-2-enedioic acid;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid (PubChem CID 67903127) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is but-2-enedioic acid;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid
PubChem CID67903127
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Namebut-2-enedioic acid;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCC(OCc2ccccc2-c2ccc(C)cc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H31NO3.C4H4O4/c1-3-6-23(24(26)27)25-15-13-21(14-16-25)28-17-20-7-4-5-8-22(20)19-11-9-18(2)10-12-19;5-3(6)1-2-4(7)8/h4-5,7-12,21,23H,3,6,13-17H2,1-2H3,(H,26,27);1-2H,(H,5,6)(H,7,8)
InChIKeyKSGGFHRHPXZZQR-UHFFFAOYSA-N
XLogP4.61
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.61
H-Bond Donors ≤ 53
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;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid?
The IUPAC name of but-2-enedioic acid;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid (CID 67903127) is but-2-enedioic acid;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid.
What is the SMILES notation for but-2-enedioic acid;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid?
The canonical SMILES for but-2-enedioic acid;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid is CCCC(C(=O)O)N1CCC(OCc2ccccc2-c2ccc(C)cc2)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid?
The InChIKey is KSGGFHRHPXZZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3.C4H4O4/c1-3-6-23(24(26)27)25-15-13-21(14-16-25)28-17-20-7-4-5-8-22(20)19-11-9-18(2)10-12-19;5-3(6)1-2-4(7)8/h4-5,7-12,21,23H,3,6,13-17H2,1-2H3,(H,26,27);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid?
but-2-enedioic acid;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid has a molecular weight of 497.59 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[4-[[2-(4-methylphenyl)phenyl]methoxy]piperidin-1-yl]pentanoic acid is sourced from PubChem (CID 67903127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).