3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

C26H24FNO5 — CID 10238439

IUPAC3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(Cc3ccc(F)cc3)c1)CCC2
InChIInChI=1S/C26H24FNO5/c1-15-11-22(28-24(30)14-25(31)32)20-3-2-4-21(20)26(15)33-19-9-10-23(29)17(13-19)12-16-5-7-18(27)8-6-16/h5-11,13,29H,2-4,12,14H2,1H3,(H,28,30)(H,31,32)
InChIKeyHLWZUMKZJVQGDE-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.12
Rot. Bonds7

About 3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (PubChem CID 10238439) has the molecular formula C26H24FNO5 and a molecular weight of 449.48 g/mol. Its IUPAC name is 3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
PubChem CID10238439
Molecular FormulaC26H24FNO5
Molecular Weight449.48 g/mol
Exact Mass449.16
IUPAC Name3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(Cc3ccc(F)cc3)c1)CCC2
InChIInChI=1S/C26H24FNO5/c1-15-11-22(28-24(30)14-25(31)32)20-3-2-4-21(20)26(15)33-19-9-10-23(29)17(13-19)12-16-5-7-18(27)8-6-16/h5-11,13,29H,2-4,12,14H2,1H3,(H,28,30)(H,31,32)
InChIKeyHLWZUMKZJVQGDE-UHFFFAOYSA-N
XLogP5.12
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 9819350
2-[4-[4-Hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 44290489
3-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 9843007
3-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 10151760
3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 10174187
3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 10216950
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-malonamic acid
CID 10269704
N-[7-(4-hydroxy-3-isopropylphenoxy)-6-methylindan-4-yl]oxamic acid
CID 10287060
N-(7-(4-hydroxy-3-[2-(4-hydroxyphenyl)ethyl]phenoxy}-6-methylindan-4-yl)malonamic acid
CID 10310671
3-[[7-[4-hydroxy-3-[2-(2-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 10310672
3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 21110667
3-[[7-[3-[2-(2-chlorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 21110669

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (CID 10238439) is 3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(Cc3ccc(F)cc3)c1)CCC2.
What is the InChIKey of 3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The InChIKey is HLWZUMKZJVQGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO5/c1-15-11-22(28-24(30)14-25(31)32)20-3-2-4-21(20)26(15)33-19-9-10-23(29)17(13-19)12-16-5-7-18(27)8-6-16/h5-11,13,29H,2-4,12,14H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid has a molecular weight of 449.48 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 10238439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).