4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid

C23H26N2O4 — CID 69108955

IUPAC4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
SMILESCc1cccc(CC(=O)CCN2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H26N2O4/c1-17-3-2-4-19(15-17)16-21(26)10-12-24-13-11-22(27)25(24)14-9-18-5-7-20(8-6-18)23(28)29/h2-8,15H,9-14,16H2,1H3,(H,28,29)
InChIKeyURFPWVPQZCJTJM-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.89
Rot. Bonds9

About 4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid

4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid (PubChem CID 69108955) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
PubChem CID69108955
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
SMILESCc1cccc(CC(=O)CCN2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H26N2O4/c1-17-3-2-4-19(15-17)16-21(26)10-12-24-13-11-22(27)25(24)14-9-18-5-7-20(8-6-18)23(28)29/h2-8,15H,9-14,16H2,1H3,(H,28,29)
InChIKeyURFPWVPQZCJTJM-UHFFFAOYSA-N
XLogP2.89
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
CID 59769699
methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate
CID 59769716
4-[2-[2-[(Z)-4-hydroxybut-2-enyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;uranium;vanadium
CID 59769719
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate
CID 66890428
1-tert-butylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65133870
1-(3-methylphenyl)-4-phenoxybutan-2-one
CID 55023485
6-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116607590
methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;uranium;vanadium
CID 59769737
4-(2-methylphenyl)-1-(3-methylphenyl)butan-2-one
CID 55067851
5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116571386
1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one
CID 174915700

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid (CID 69108955) is 4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid is Cc1cccc(CC(=O)CCN2CCC(=O)N2CCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
The InChIKey is URFPWVPQZCJTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-17-3-2-4-19(15-17)16-21(26)10-12-24-13-11-22(27)25(24)14-9-18-5-7-20(8-6-18)23(28)29/h2-8,15H,9-14,16H2,1H3,(H,28,29).
What are the key properties of 4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid has a molecular weight of 394.47 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 69108955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).