methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate

C25H31NO5 — CID 69258335

IUPACmethyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cc(C)c(Oc2ccc(O)c(CCC3CCCC3)c2)c(C)c1
InChIInChI=1S/C25H31NO5/c1-16-12-20(26-23(28)15-24(29)30-3)13-17(2)25(16)31-21-10-11-22(27)19(14-21)9-8-18-6-4-5-7-18/h10-14,18,27H,4-9,15H2,1-3H3,(H,26,28)
InChIKeyZXZUXPNJOLXZDE-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.43
Rot. Bonds8

About methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate

methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate (PubChem CID 69258335) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate
PubChem CID69258335
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Namemethyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cc(C)c(Oc2ccc(O)c(CCC3CCCC3)c2)c(C)c1
InChIInChI=1S/C25H31NO5/c1-16-12-20(26-23(28)15-24(29)30-3)13-17(2)25(16)31-21-10-11-22(27)19(14-21)9-8-18-6-4-5-7-18/h10-14,18,27H,4-9,15H2,1-3H3,(H,26,28)
InChIKeyZXZUXPNJOLXZDE-UHFFFAOYSA-N
XLogP5.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate with MolForge

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Related Compounds

methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate
CID 69260442
3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
CID 69259643
methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate
CID 115174171
4-(4-amino-2,6-dimethylphenoxy)-2-[2-(oxolan-3-yl)ethyl]phenol
CID 139998747
N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide
CID 141041179
3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 22344938
3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid
CID 69259534
3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 69261317
2-acetamido-N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142200859
3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 70023305
N-[5-[4-(ethylamino)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-2-methoxyacetamide
CID 91042264
3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 22344945

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate (CID 69258335) is methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate is COC(=O)CC(=O)Nc1cc(C)c(Oc2ccc(O)c(CCC3CCCC3)c2)c(C)c1.
What is the InChIKey of methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate?
The InChIKey is ZXZUXPNJOLXZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-16-12-20(26-23(28)15-24(29)30-3)13-17(2)25(16)31-21-10-11-22(27)19(14-21)9-8-18-6-4-5-7-18/h10-14,18,27H,4-9,15H2,1-3H3,(H,26,28).
What are the key properties of methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate?
methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate has a molecular weight of 425.53 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate is sourced from PubChem (CID 69258335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).