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

C21H25NO5 — CID 10666918

IUPAC2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(Oc1ccc(CC(=O)Nc2cc(C)cc(C)c2)cc1)C(=O)O
InChIInChI=1S/C21H25NO5/c1-14-9-15(2)11-17(10-14)22-19(23)12-16-5-7-18(8-6-16)27-21(3,13-26-4)20(24)25/h5-11H,12-13H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyQBPSDADGAHTBDN-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.35
Rot. Bonds8

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

2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-3-methoxy-2-methylpropanoic acid (PubChem CID 10666918) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-3-methoxy-2-methylpropanoic acid
PubChem CID10666918
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(Oc1ccc(CC(=O)Nc2cc(C)cc(C)c2)cc1)C(=O)O
InChIInChI=1S/C21H25NO5/c1-14-9-15(2)11-17(10-14)22-19(23)12-16-5-7-18(8-6-16)27-21(3,13-26-4)20(24)25/h5-11H,12-13H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyQBPSDADGAHTBDN-UHFFFAOYSA-N
XLogP3.35
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-3-methoxy-2-methylpropanoic acid (CID 10666918) is 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-3-methoxy-2-methylpropanoic acid is COCC(C)(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]-3-methoxy-2-methylpropanoic acid?
The InChIKey is QBPSDADGAHTBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-14-9-15(2)11-17(10-14)22-19(23)12-16-5-7-18(8-6-16)27-21(3,13-26-4)20(24)25/h5-11H,12-13H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-3-methoxy-2-methylpropanoic acid?
2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-3-methoxy-2-methylpropanoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 10666918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).