ethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate

C30H33NO5 — CID 21110643

IUPACethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(C)c(Oc2ccc(O)c(C(C)Cc3ccccc3)c2)c2c1CCC2
InChIInChI=1S/C30H33NO5/c1-4-35-29(34)18-28(33)31-26-16-20(3)30(24-12-8-11-23(24)26)36-22-13-14-27(32)25(17-22)19(2)15-21-9-6-5-7-10-21/h5-7,9-10,13-14,16-17,19,32H,4,8,11-12,15,18H2,1-3H3,(H,31,33)
InChIKeySXMDWLXSCDUODV-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.22
Rot. Bonds9

About ethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate

ethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate (PubChem CID 21110643) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is ethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate
PubChem CID21110643
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Nameethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(C)c(Oc2ccc(O)c(C(C)Cc3ccccc3)c2)c2c1CCC2
InChIInChI=1S/C30H33NO5/c1-4-35-29(34)18-28(33)31-26-16-20(3)30(24-12-8-11-23(24)26)36-22-13-14-27(32)25(17-22)19(2)15-21-9-6-5-7-10-21/h5-7,9-10,13-14,16-17,19,32H,4,8,11-12,15,18H2,1-3H3,(H,31,33)
InChIKeySXMDWLXSCDUODV-UHFFFAOYSA-N
XLogP6.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[7-[4-hydroxy-3-[2-(2-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
CID 21110679
ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate
CID 90855648
2-[[7-[3-(2-chlorophenyl)-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetic acid
CID 58885615
[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate
CID 91355858
3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 58885488
ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate
CID 10435581
ethyl 2-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-methoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-2-oxoacetate
CID 21110623
4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol
CID 142200793
ethyl 2-[4-[4-hydroxy-3-(3-phenylpropylcarbamoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041671
3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid
CID 22662666
ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate
CID 90944825
2-acetamido-N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142200859

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate (CID 21110643) is ethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cc(C)c(Oc2ccc(O)c(C(C)Cc3ccccc3)c2)c2c1CCC2.
What is the InChIKey of ethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate?
The InChIKey is SXMDWLXSCDUODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO5/c1-4-35-29(34)18-28(33)31-26-16-20(3)30(24-12-8-11-23(24)26)36-22-13-14-27(32)25(17-22)19(2)15-21-9-6-5-7-10-21/h5-7,9-10,13-14,16-17,19,32H,4,8,11-12,15,18H2,1-3H3,(H,31,33).
What are the key properties of ethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate?
ethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate has a molecular weight of 487.60 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[7-[4-hydroxy-3-(1-phenylpropan-2-yl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 21110643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).