4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid

C20H19Cl2NO2 — CID 122029421

IUPAC4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(=Cc3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C20H19Cl2NO2/c21-18-5-6-19(22)17(12-18)11-14-7-9-23(10-8-14)13-15-1-3-16(4-2-15)20(24)25/h1-6,11-12H,7-10,13H2,(H,24,25)
InChIKeyOVKSDSLRNZMEOY-UHFFFAOYSA-N
MW376.28 g/mol
LogP5.37
Rot. Bonds4

About 4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid

4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid (PubChem CID 122029421) has the molecular formula C20H19Cl2NO2 and a molecular weight of 376.28 g/mol. Its IUPAC name is 4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid
PubChem CID122029421
Molecular FormulaC20H19Cl2NO2
Molecular Weight376.28 g/mol
Exact Mass375.08
IUPAC Name4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(=Cc3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C20H19Cl2NO2/c21-18-5-6-19(22)17(12-18)11-14-7-9-23(10-8-14)13-15-1-3-16(4-2-15)20(24)25/h1-6,11-12H,7-10,13H2,(H,24,25)
InChIKeyOVKSDSLRNZMEOY-UHFFFAOYSA-N
XLogP5.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.28
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid
CID 122029416
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
(2,5-dichlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724256
4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122033759
4-[[1-[(9-ethylcarbazol-3-yl)methyl]piperidin-4-ylidene]methyl]benzoic acid
CID 59506617
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid
CID 114500404
4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid
CID 168861218
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid
CID 116927200
4-[[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 56749369
4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 122031321

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid (CID 122029421) is 4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(=Cc3cc(Cl)ccc3Cl)CC2)cc1.
What is the InChIKey of 4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is OVKSDSLRNZMEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO2/c21-18-5-6-19(22)17(12-18)11-14-7-9-23(10-8-14)13-15-1-3-16(4-2-15)20(24)25/h1-6,11-12H,7-10,13H2,(H,24,25).
What are the key properties of 4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 376.28 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,5-dichlorophenyl)methylidene]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122029421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).