ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate

C32H40FNO4 — CID 23157425

IUPACethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
SMILESCCOCCOc1c(C)c(C)c(-c2cccc(CNc3ccc(CCC(=O)OCC)c(F)c3)c2)c(C)c1C
InChIInChI=1S/C32H40FNO4/c1-7-36-16-17-38-32-23(5)21(3)31(22(4)24(32)6)27-11-9-10-25(18-27)20-34-28-14-12-26(29(33)19-28)13-15-30(35)37-8-2/h9-12,14,18-19,34H,7-8,13,15-17,20H2,1-6H3
InChIKeyFEPJSPNQYDEOHE-UHFFFAOYSA-N
MW521.67 g/mol
LogP7.25
Rot. Bonds13

About ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate

ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate (PubChem CID 23157425) has the molecular formula C32H40FNO4 and a molecular weight of 521.67 g/mol. Its IUPAC name is ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
PubChem CID23157425
Molecular FormulaC32H40FNO4
Molecular Weight521.67 g/mol
Exact Mass521.29
IUPAC Nameethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
SMILESCCOCCOc1c(C)c(C)c(-c2cccc(CNc3ccc(CCC(=O)OCC)c(F)c3)c2)c(C)c1C
InChIInChI=1S/C32H40FNO4/c1-7-36-16-17-38-32-23(5)21(3)31(22(4)24(32)6)27-11-9-10-25(18-27)20-34-28-14-12-26(29(33)19-28)13-15-30(35)37-8-2/h9-12,14,18-19,34H,7-8,13,15-17,20H2,1-6H3
InChIKeyFEPJSPNQYDEOHE-UHFFFAOYSA-N
XLogP7.25
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730
ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate
CID 143399184
3-[4-[[3-[4-[2-[ethyl(2-methylpropanoyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 23157385
ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate
CID 23157596
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368605
3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 23157419
ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate
CID 23157621
3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 12002200
ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate
CID 58903168
ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368832
benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
CID 87548793
ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59368977

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate (CID 23157425) is ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate is CCOCCOc1c(C)c(C)c(-c2cccc(CNc3ccc(CCC(=O)OCC)c(F)c3)c2)c(C)c1C.
What is the InChIKey of ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
The InChIKey is FEPJSPNQYDEOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FNO4/c1-7-36-16-17-38-32-23(5)21(3)31(22(4)24(32)6)27-11-9-10-25(18-27)20-34-28-14-12-26(29(33)19-28)13-15-30(35)37-8-2/h9-12,14,18-19,34H,7-8,13,15-17,20H2,1-6H3.
What are the key properties of ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate has a molecular weight of 521.67 g/mol, XLogP of 7.25, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 23157425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).