2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid

C23H25Cl2NO4 — CID 67999748

IUPAC2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
SMILESCCC(CO)N1C(=O)C(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H25Cl2NO4/c1-2-19(13-27)26-22(14-6-8-17(24)9-7-14)20(15-4-3-5-18(25)10-15)11-16(23(26)30)12-21(28)29/h3-10,16,19-20,22,27H,2,11-13H2,1H3,(H,28,29)
InChIKeyMUYVUHCWOCMQPD-UHFFFAOYSA-N
MW450.36 g/mol
LogP4.91
Rot. Bonds7

About 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67999748) has the molecular formula C23H25Cl2NO4 and a molecular weight of 450.36 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
PubChem CID67999748
Molecular FormulaC23H25Cl2NO4
Molecular Weight450.36 g/mol
Exact Mass449.12
IUPAC Name2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
SMILESCCC(CO)N1C(=O)C(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H25Cl2NO4/c1-2-19(13-27)26-22(14-6-8-17(24)9-7-14)20(15-4-3-5-18(25)10-15)11-16(23(26)30)12-21(28)29/h3-10,16,19-20,22,27H,2,11-13H2,1H3,(H,28,29)
InChIKeyMUYVUHCWOCMQPD-UHFFFAOYSA-N
XLogP4.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-methoxybutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 129153536
tert-butyl 2-[(5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetate
CID 138641341
tert-butyl 2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl]acetate
CID 159117113
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-prop-2-enylpiperidin-2-one
CID 67998288
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidine-3-carboxylic acid
CID 102456658
2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 147865191
2-[(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 58573811
[2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite
CID 175279149
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)propyl]-2-oxopiperidin-3-yl]acetic acid
CID 58573448
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)propyl]-2-oxopiperidin-3-yl]acetic acid
CID 56591372
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
CID 163524299
CID 163524299

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid (CID 67999748) is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid is CCC(CO)N1C(=O)C(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is MUYVUHCWOCMQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO4/c1-2-19(13-27)26-22(14-6-8-17(24)9-7-14)20(15-4-3-5-18(25)10-15)11-16(23(26)30)12-21(28)29/h3-10,16,19-20,22,27H,2,11-13H2,1H3,(H,28,29).
What are the key properties of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid?
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 450.36 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67999748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).