4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid

C21H32N2O4 — CID 66889577

IUPAC4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
SMILESCCCCCCCCC(O)N1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H32N2O4/c1-2-3-4-5-6-7-8-19(24)23-16-14-20(25)22(23)15-13-17-9-11-18(12-10-17)21(26)27/h9-12,19,24H,2-8,13-16H2,1H3,(H,26,27)
InChIKeyVPNJEICIZQSFNJ-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.45
Rot. Bonds12

About 4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid

4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid (PubChem CID 66889577) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
PubChem CID66889577
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
SMILESCCCCCCCCC(O)N1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H32N2O4/c1-2-3-4-5-6-7-8-19(24)23-16-14-20(25)22(23)15-13-17-9-11-18(12-10-17)21(26)27/h9-12,19,24H,2-8,13-16H2,1H3,(H,26,27)
InChIKeyVPNJEICIZQSFNJ-UHFFFAOYSA-N
XLogP3.45
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
CID 59769699
4-[2-[(2R)-2-[(3R)-3-hydroxynonyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250449
4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286
4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91264780
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318
4-[2-[2-[(Z)-4-hydroxybut-2-enyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;uranium;vanadium
CID 59769719
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid
CID 14793841
4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 71002459
4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316
4-butylbenzoic acid;zinc
CID 175174767

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid (CID 66889577) is 4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid is CCCCCCCCC(O)N1CCC(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
The InChIKey is VPNJEICIZQSFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-2-3-4-5-6-7-8-19(24)23-16-14-20(25)22(23)15-13-17-9-11-18(12-10-17)21(26)27/h9-12,19,24H,2-8,13-16H2,1H3,(H,26,27).
What are the key properties of 4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid has a molecular weight of 376.50 g/mol, XLogP of 3.45, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 66889577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).