2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid

C24H29NO5 — CID 24811733

IUPAC2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid
SMILESCCCCC(O)c1ccc(N2CCC(=O)C2Cc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C24H29NO5/c1-2-3-7-22(26)18-8-10-19(11-9-18)25-13-12-23(27)21(25)15-17-5-4-6-20(14-17)30-16-24(28)29/h4-6,8-11,14,21-22,26H,2-3,7,12-13,15-16H2,1H3,(H,28,29)
InChIKeyDEXFCPZPRKTMSZ-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.76
Rot. Bonds10

About 2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid

2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid (PubChem CID 24811733) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid
PubChem CID24811733
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid
SMILESCCCCC(O)c1ccc(N2CCC(=O)C2Cc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C24H29NO5/c1-2-3-7-22(26)18-8-10-19(11-9-18)25-13-12-23(27)21(25)15-17-5-4-6-20(14-17)30-16-24(28)29/h4-6,8-11,14,21-22,26H,2-3,7,12-13,15-16H2,1H3,(H,28,29)
InChIKeyDEXFCPZPRKTMSZ-UHFFFAOYSA-N
XLogP3.76
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid (CID 24811733) is 2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid is CCCCC(O)c1ccc(N2CCC(=O)C2Cc2cccc(OCC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid?
The InChIKey is DEXFCPZPRKTMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-2-3-7-22(26)18-8-10-19(11-9-18)25-13-12-23(27)21(25)15-17-5-4-6-20(14-17)30-16-24(28)29/h4-6,8-11,14,21-22,26H,2-3,7,12-13,15-16H2,1H3,(H,28,29).
What are the key properties of 2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid?
2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid has a molecular weight of 411.50 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[4-(1-hydroxypentyl)phenyl]-3-oxopyrrolidin-2-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 24811733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).