sodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate

C18H18ClNaO3 — CID 23669866

IUPACsodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate
SMILESCC(O)CC(c1ccc(Cl)cc1)C(C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C18H19ClO3.Na/c1-12(20)11-16(13-7-9-15(19)10-8-13)17(18(21)22)14-5-3-2-4-6-14;/h2-10,12,16-17,20H,11H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyYVGIALGEQWDQFW-UHFFFAOYSA-M
MW340.78 g/mol
LogP-0.27
Rot. Bonds6

About sodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate

sodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate (PubChem CID 23669866) has the molecular formula C18H18ClNaO3 and a molecular weight of 340.78 g/mol. Its IUPAC name is sodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate.

Molecular Properties

Compound Namesodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate
PubChem CID23669866
Molecular FormulaC18H18ClNaO3
Molecular Weight340.78 g/mol
Exact Mass340.08
IUPAC Namesodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate
SMILESCC(O)CC(c1ccc(Cl)cc1)C(C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C18H19ClO3.Na/c1-12(20)11-16(13-7-9-15(19)10-8-13)17(18(21)22)14-5-3-2-4-6-14;/h2-10,12,16-17,20H,11H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyYVGIALGEQWDQFW-UHFFFAOYSA-M
XLogP-0.27
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-
CID 16197
Bis(4-chlorophenyl)acetic acid
CID 6730
DL-2-(4-chlorophenyl)propanoic acid
CID 102525
[4-(4-chlorophenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]acetic acid
CID 4263613
2-(4-Chlorophenyl)butanoic acid
CID 34658
4'-Chloro(1,1'-biphenyl)-3-acetic acid
CID 53375
3-Biphenylacetic acid, 4'-chloro-alpha-methyl-
CID 53381
2-(4-Chlorophenyl)-2-phenylacetic acid
CID 4586574
(3-alpha,4-beta,6-alpha)-Tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-2H-pyran-2-one
CID 100079
2H-Pyran-2-one, tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-, (3-alpha,4-alpha,6-alpha)-
CID 3058346
2H-Pyran-2-one, tetrahydro-4-(4-chlorophenyl)-6-methyl-3-phenyl-, (3-alpha,4-alpha,6-beta)-
CID 3058347
3-(4-Chlorophenyl)-2-phenylpropanoic acid
CID 22270559

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate?
The IUPAC name of sodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate (CID 23669866) is sodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate.
What is the SMILES notation for sodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate?
The canonical SMILES for sodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate is CC(O)CC(c1ccc(Cl)cc1)C(C(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate?
The InChIKey is YVGIALGEQWDQFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19ClO3.Na/c1-12(20)11-16(13-7-9-15(19)10-8-13)17(18(21)22)14-5-3-2-4-6-14;/h2-10,12,16-17,20H,11H2,1H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate?
sodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate has a molecular weight of 340.78 g/mol, XLogP of -0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoate is sourced from PubChem (CID 23669866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).