2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid

C21H25NO4 — CID 10760672

IUPAC2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(CC(=O)Nc2cc(C)cc(C)c2)cc1)C(=O)O
InChIInChI=1S/C21H25NO4/c1-4-5-19(21(24)25)26-18-8-6-16(7-9-18)13-20(23)22-17-11-14(2)10-15(3)12-17/h6-12,19H,4-5,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyLPGHAOYTYMGNPQ-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.12
Rot. Bonds8

About 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid

2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid (PubChem CID 10760672) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid
PubChem CID10760672
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(CC(=O)Nc2cc(C)cc(C)c2)cc1)C(=O)O
InChIInChI=1S/C21H25NO4/c1-4-5-19(21(24)25)26-18-8-6-16(7-9-18)13-20(23)22-17-11-14(2)10-15(3)12-17/h6-12,19H,4-5,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyLPGHAOYTYMGNPQ-UHFFFAOYSA-N
XLogP4.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid?
The IUPAC name of 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid (CID 10760672) is 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid.
What is the SMILES notation for 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid?
The canonical SMILES for 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid is CCCC(Oc1ccc(CC(=O)Nc2cc(C)cc(C)c2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid?
The InChIKey is LPGHAOYTYMGNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-5-19(21(24)25)26-18-8-6-16(7-9-18)13-20(23)22-17-11-14(2)10-15(3)12-17/h6-12,19H,4-5,13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid?
2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid has a molecular weight of 355.43 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]pentanoic acid is sourced from PubChem (CID 10760672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).