4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid

C27H28ClNO3 — CID 66723574

IUPAC4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)ccc1N1CCC(C(O)c2ccccc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28ClNO3/c1-2-18-17-21(27(31)32)9-12-25(18)29-15-13-20(14-16-29)26(30)24-6-4-3-5-23(24)19-7-10-22(28)11-8-19/h3-12,17,20,26,30H,2,13-16H2,1H3,(H,31,32)
InChIKeyYXOUSCGMQNPJHZ-UHFFFAOYSA-N
MW449.98 g/mol
LogP6.22
Rot. Bonds6

About 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid

4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid (PubChem CID 66723574) has the molecular formula C27H28ClNO3 and a molecular weight of 449.98 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid
PubChem CID66723574
Molecular FormulaC27H28ClNO3
Molecular Weight449.98 g/mol
Exact Mass449.18
IUPAC Name4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)ccc1N1CCC(C(O)c2ccccc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28ClNO3/c1-2-18-17-21(27(31)32)9-12-25(18)29-15-13-20(14-16-29)26(30)24-6-4-3-5-23(24)19-7-10-22(28)11-8-19/h3-12,17,20,26,30H,2,13-16H2,1H3,(H,31,32)
InChIKeyYXOUSCGMQNPJHZ-UHFFFAOYSA-N
XLogP6.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid (CID 66723574) is 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid is CCc1cc(C(=O)O)ccc1N1CCC(C(O)c2ccccc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid?
The InChIKey is YXOUSCGMQNPJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO3/c1-2-18-17-21(27(31)32)9-12-25(18)29-15-13-20(14-16-29)26(30)24-6-4-3-5-23(24)19-7-10-22(28)11-8-19/h3-12,17,20,26,30H,2,13-16H2,1H3,(H,31,32).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid?
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid has a molecular weight of 449.98 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid is sourced from PubChem (CID 66723574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).