2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid

C28H27NO3 — CID 11122765

IUPAC2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C=C2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H27NO3/c30-26(31)20-22-13-11-21(12-14-22)19-23-15-17-29(18-16-23)28(32)27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,19,27H,15-18,20H2,(H,30,31)
InChIKeyUMCMCIAWGQRQBJ-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.15
Rot. Bonds6

About 2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid

2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid (PubChem CID 11122765) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid
PubChem CID11122765
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C=C2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H27NO3/c30-26(31)20-22-13-11-21(12-14-22)19-23-15-17-29(18-16-23)28(32)27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,19,27H,15-18,20H2,(H,30,31)
InChIKeyUMCMCIAWGQRQBJ-UHFFFAOYSA-N
XLogP5.15
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 ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Difenoxin
CID 34328
Difenoxin Hydrochloride
CID 53447387
2-Methyl-2-(4-(2-methyl-3-(piperidin-1-yl)propyl)phenyl)propanoic acid
CID 137949073
3-[4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid
CID 10599697
2-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]acetic acid
CID 78324474
(4-{3-[1-(1-Cyclohexylmethyl-4-phenyl-pyrrolidin-3-ylmethyl)-4-hydroxy-piperidin-4-yl]-propyl}-phenyl)-acetic acid
CID 496974
{4-[1-(2,2-Dicyclohexyl-acetyl)-piperidin-4-ylidenemethyl]-3-fluoro-phenyl}-acetic acid
CID 10004171
4-[1-(2,2-Dicyclohexyl-acetyl)-piperidin-4-ylidenemethyl]-benzoic acid
CID 10251725
4-[1-(2,2-Dicyclohexyl-acetyl)-piperidin-4-ylidenemethyl]-3-fluoro-benzoic acid
CID 10411050
3-[1-(2,2-Dicyclohexyl-acetyl)-piperidin-4-ylidenemethyl]-benzoic acid
CID 10873561
{4-[1-(2,2-Dicyclohexyl-acetyl)-piperidin-4-ylidenemethyl]-phenyl}-acetic acid
CID 10906263
4-[1-(3,3-Diphenyl-propionyl)-piperidin-4-ylidenemethyl]-benzoic acid
CID 11112715

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid (CID 11122765) is 2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(C=C2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid?
The InChIKey is UMCMCIAWGQRQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c30-26(31)20-22-13-11-21(12-14-22)19-23-15-17-29(18-16-23)28(32)27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,19,27H,15-18,20H2,(H,30,31).
What are the key properties of 2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid?
2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid has a molecular weight of 425.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2,2-diphenylacetyl)piperidin-4-ylidene]methyl]phenyl]acetic acid is sourced from PubChem (CID 11122765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).