ethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate

C37H38N2O5 — CID 91126678

IUPACethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(NC(C(=O)Oc2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Cc2ccccc2-3)cc1
InChIInChI=1S/C37H38N2O5/c1-5-43-33(40)20-21-38-35(41)24-10-15-29(16-11-24)39-34(36(42)44-30-17-13-28(14-18-30)37(2,3)4)26-12-19-32-27(23-26)22-25-8-6-7-9-31(25)32/h6-19,23,34,39H,5,20-22H2,1-4H3,(H,38,41)
InChIKeyIFLJUXPSRLXISC-UHFFFAOYSA-N
MW590.72 g/mol
LogP7.00
Rot. Bonds10

About ethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate

ethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate (PubChem CID 91126678) has the molecular formula C37H38N2O5 and a molecular weight of 590.72 g/mol. Its IUPAC name is ethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate
PubChem CID91126678
Molecular FormulaC37H38N2O5
Molecular Weight590.72 g/mol
Exact Mass590.28
IUPAC Nameethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(NC(C(=O)Oc2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Cc2ccccc2-3)cc1
InChIInChI=1S/C37H38N2O5/c1-5-43-33(40)20-21-38-35(41)24-10-15-29(16-11-24)39-34(36(42)44-30-17-13-28(14-18-30)37(2,3)4)26-12-19-32-27(23-26)22-25-8-6-7-9-31(25)32/h6-19,23,34,39H,5,20-22H2,1-4H3,(H,38,41)
InChIKeyIFLJUXPSRLXISC-UHFFFAOYSA-N
XLogP7.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate
CID 146239968
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855454
ethyl 7-[(9-oxofluorene-2-carbonyl)amino]heptanoate
CID 60521776
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827795
ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate
CID 146250208
ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate
CID 146250382
ethyl 3-[[4-[[(2S,3S)-1-[(6-methoxynaphthalen-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]benzoyl]amino]propanoate
CID 146224129
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 2394479
ethyl 3-[[3-(2-hydroxy-3-methylbutan-2-yl)benzoyl]amino]propanoate
CID 70913564
N-[(4R)-4-hydroxyhexyl]-9H-fluorene-2-carboxamide
CID 97025616
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 30029948
ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
CID 115283275

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate (CID 91126678) is ethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(NC(C(=O)Oc2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Cc2ccccc2-3)cc1.
What is the InChIKey of ethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate?
The InChIKey is IFLJUXPSRLXISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O5/c1-5-43-33(40)20-21-38-35(41)24-10-15-29(16-11-24)39-34(36(42)44-30-17-13-28(14-18-30)37(2,3)4)26-12-19-32-27(23-26)22-25-8-6-7-9-31(25)32/h6-19,23,34,39H,5,20-22H2,1-4H3,(H,38,41).
What are the key properties of ethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate?
ethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate has a molecular weight of 590.72 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[2-(4-tert-butylphenoxy)-1-(9H-fluoren-2-yl)-2-oxoethyl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 91126678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).