4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid

C28H27NO3 — CID 11112715

IUPAC4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H27NO3/c30-27(20-26(23-7-3-1-4-8-23)24-9-5-2-6-10-24)29-17-15-22(16-18-29)19-21-11-13-25(14-12-21)28(31)32/h1-14,19,26H,15-18,20H2,(H,31,32)
InChIKeyKRQMUBFFTJVZGO-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.61
Rot. Bonds6

About 4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid

4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid (PubChem CID 11112715) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid
PubChem CID11112715
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H27NO3/c30-27(20-26(23-7-3-1-4-8-23)24-9-5-2-6-10-24)29-17-15-22(16-18-29)19-21-11-13-25(14-12-21)28(31)32/h1-14,19,26H,15-18,20H2,(H,31,32)
InChIKeyKRQMUBFFTJVZGO-UHFFFAOYSA-N
XLogP5.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid (CID 11112715) is 4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid is O=C(O)c1ccc(C=C2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid?
The InChIKey is KRQMUBFFTJVZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c30-27(20-26(23-7-3-1-4-8-23)24-9-5-2-6-10-24)29-17-15-22(16-18-29)19-21-11-13-25(14-12-21)28(31)32/h1-14,19,26H,15-18,20H2,(H,31,32).
What are the key properties of 4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid?
4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid has a molecular weight of 425.53 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,3-diphenylpropanoyl)piperidin-4-ylidene]methyl]benzoic acid is sourced from PubChem (CID 11112715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).