3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid

C48H44F2N2O12 — CID 70023305

IUPAC3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)cc(C)c1Oc1ccc(O)c(C(O)c2ccc(F)cc2)c1.Cc1cc(NC(=O)CC(=O)O)cc(C)c1Oc1ccc(O)c(C(O)c2ccc(F)cc2)c1
InChIInChI=1S/2C24H22FNO6/c2*1-13-9-17(26-21(28)12-22(29)30)10-14(2)24(13)32-18-7-8-20(27)19(11-18)23(31)15-3-5-16(25)6-4-15/h2*3-11,23,27,31H,12H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyVNJMPDYQNLLCCZ-UHFFFAOYSA-N
MW878.88 g/mol
LogP8.87
Rot. Bonds14

About 3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid

3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid (PubChem CID 70023305) has the molecular formula C48H44F2N2O12 and a molecular weight of 878.88 g/mol. Its IUPAC name is 3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
PubChem CID70023305
Molecular FormulaC48H44F2N2O12
Molecular Weight878.88 g/mol
Exact Mass878.29
IUPAC Name3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)cc(C)c1Oc1ccc(O)c(C(O)c2ccc(F)cc2)c1.Cc1cc(NC(=O)CC(=O)O)cc(C)c1Oc1ccc(O)c(C(O)c2ccc(F)cc2)c1
InChIInChI=1S/2C24H22FNO6/c2*1-13-9-17(26-21(28)12-22(29)30)10-14(2)24(13)32-18-7-8-20(27)19(11-18)23(31)15-3-5-16(25)6-4-15/h2*3-11,23,27,31H,12H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyVNJMPDYQNLLCCZ-UHFFFAOYSA-N
XLogP8.87
TPSA232.18 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.88
LogP ≤ 58.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 58885488
2-acetamido-N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142200859
3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 22344938
formaldehyde;N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide;methanol
CID 143340424
2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614062
1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea
CID 10112746
[2-[4-[4-hydroxy-3-(2-phenylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoethyl] acetate
CID 59041614
methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate
CID 69260442
1-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-3-(4-methoxyphenyl)urea
CID 142200724
3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,1-diphenylurea
CID 142200728
(4-methoxyphenyl) N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]carbamate
CID 142200774
2-amino-N-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142030863

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid (CID 70023305) is 3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)cc(C)c1Oc1ccc(O)c(C(O)c2ccc(F)cc2)c1.Cc1cc(NC(=O)CC(=O)O)cc(C)c1Oc1ccc(O)c(C(O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
The InChIKey is VNJMPDYQNLLCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22FNO6/c2*1-13-9-17(26-21(28)12-22(29)30)10-14(2)24(13)32-18-7-8-20(27)19(11-18)23(31)15-3-5-16(25)6-4-15/h2*3-11,23,27,31H,12H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid has a molecular weight of 878.88 g/mol, XLogP of 8.87, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid is sourced from PubChem (CID 70023305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).