ethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate

C32H40FNO4 — CID 143103991

IUPACethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate
SMILESCCOCCOCc1cc(C)c(-c2cccc(CNc3ccc(CCC(F)C(=O)OCC)cc3)c2)c(C)c1
InChIInChI=1S/C32H40FNO4/c1-5-36-16-17-37-22-27-18-23(3)31(24(4)19-27)28-9-7-8-26(20-28)21-34-29-13-10-25(11-14-29)12-15-30(33)32(35)38-6-2/h7-11,13-14,18-20,30,34H,5-6,12,15-17,21-22H2,1-4H3
InChIKeyKEFJGUCALNRNBF-UHFFFAOYSA-N
MW521.67 g/mol
LogP6.97
Rot. Bonds15

About ethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate

ethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate (PubChem CID 143103991) has the molecular formula C32H40FNO4 and a molecular weight of 521.67 g/mol. Its IUPAC name is ethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate
PubChem CID143103991
Molecular FormulaC32H40FNO4
Molecular Weight521.67 g/mol
Exact Mass521.29
IUPAC Nameethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate
SMILESCCOCCOCc1cc(C)c(-c2cccc(CNc3ccc(CCC(F)C(=O)OCC)cc3)c2)c(C)c1
InChIInChI=1S/C32H40FNO4/c1-5-36-16-17-37-22-27-18-23(3)31(24(4)19-27)28-9-7-8-26(20-28)21-34-29-13-10-25(11-14-29)12-15-30(33)32(35)38-6-2/h7-11,13-14,18-20,30,34H,5-6,12,15-17,21-22H2,1-4H3
InChIKeyKEFJGUCALNRNBF-UHFFFAOYSA-N
XLogP6.97
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Methyl 4-[[3,5-bis[(4-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate
CID 162662248
Methyl 3-[[3,5-bis[(3-methoxycarbonylanilino)methyl]-2,4,6-trimethylphenyl]methylamino]benzoate
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FXR antagonist 3
CID 169494223
2-(2-Propylpentanoyloxy)ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
CID 76330880
4'-(2,6-Difluoro-benzoylamino)-6-methyl-biphenyl-3-carboxylic acid methyl ester
CID 11552658
3-[4-[[3-[4-(2-Ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 12002203
1-(2-Fluorophenyl)butyl 2,2-bis[4-(dipropylamino)-2-methylphenyl]acetate
CID 20291193
Ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,6-trimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
CID 23157222
Ethyl 3-[4-({[4'-(2-ethoxyethoxy)-2',6'-dimethylbiphenyl-3-yl]methyl}amino)phenyl]-2-fluoropropanoate
CID 23157227
3-[4-({[4'-(2-Ethoxyethoxy)-2',6'-dimethylbiphenyl-3-yl]methyl}amino)-2-fluorophenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate?
The IUPAC name of ethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate (CID 143103991) is ethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate.
What is the SMILES notation for ethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate?
The canonical SMILES for ethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate is CCOCCOCc1cc(C)c(-c2cccc(CNc3ccc(CCC(F)C(=O)OCC)cc3)c2)c(C)c1.
What is the InChIKey of ethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate?
The InChIKey is KEFJGUCALNRNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FNO4/c1-5-36-16-17-37-22-27-18-23(3)31(24(4)19-27)28-9-7-8-26(20-28)21-34-29-13-10-25(11-14-29)12-15-30(33)32(35)38-6-2/h7-11,13-14,18-20,30,34H,5-6,12,15-17,21-22H2,1-4H3.
What are the key properties of ethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate?
ethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate has a molecular weight of 521.67 g/mol, XLogP of 6.97, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate is sourced from PubChem (CID 143103991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).