2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid

C21H24ClNO5 — CID 90988917

IUPAC2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
SMILESO=C(O)COCC#CCN1C(=O)CCCC1C=C[C@H](O)Cc1cccc(Cl)c1
InChIInChI=1S/C21H24ClNO5/c22-17-6-3-5-16(13-17)14-19(24)10-9-18-7-4-8-20(25)23(18)11-1-2-12-28-15-21(26)27/h3,5-6,9-10,13,18-19,24H,4,7-8,11-12,14-15H2,(H,26,27)/t18?,19-/m0/s1
InChIKeyLPEUSZSVDXCEMU-GGYWPGCISA-N
MW405.88 g/mol
LogP2.29
Rot. Bonds8

About 2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid

2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid (PubChem CID 90988917) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is 2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
PubChem CID90988917
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Name2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
SMILESO=C(O)COCC#CCN1C(=O)CCCC1C=C[C@H](O)Cc1cccc(Cl)c1
InChIInChI=1S/C21H24ClNO5/c22-17-6-3-5-16(13-17)14-19(24)10-9-18-7-4-8-20(25)23(18)11-1-2-12-28-15-21(26)27/h3,5-6,9-10,13,18-19,24H,4,7-8,11-12,14-15H2,(H,26,27)/t18?,19-/m0/s1
InChIKeyLPEUSZSVDXCEMU-GGYWPGCISA-N
XLogP2.29
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid (CID 90988917) is 2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid is O=C(O)COCC#CCN1C(=O)CCCC1C=C[C@H](O)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid?
The InChIKey is LPEUSZSVDXCEMU-GGYWPGCISA-N. The full InChI is InChI=1S/C21H24ClNO5/c22-17-6-3-5-16(13-17)14-19(24)10-9-18-7-4-8-20(25)23(18)11-1-2-12-28-15-21(26)27/h3,5-6,9-10,13,18-19,24H,4,7-8,11-12,14-15H2,(H,26,27)/t18?,19-/m0/s1.
What are the key properties of 2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid?
2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid has a molecular weight of 405.88 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid is sourced from PubChem (CID 90988917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).