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

C31H38FNO4 — CID 23157222

IUPACethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,6-trimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
SMILESCCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)OCC)c(F)c3)c2)c(C)c1C
InChIInChI=1S/C31H38FNO4/c1-6-35-15-16-37-29-17-21(3)31(23(5)22(29)4)26-10-8-9-24(18-26)20-33-27-13-11-25(28(32)19-27)12-14-30(34)36-7-2/h8-11,13,17-19,33H,6-7,12,14-16,20H2,1-5H3
InChIKeyBODMFHXOUFEFLF-UHFFFAOYSA-N
MW507.65 g/mol
LogP6.94
Rot. Bonds13

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

ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,6-trimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate (PubChem CID 23157222) has the molecular formula C31H38FNO4 and a molecular weight of 507.65 g/mol. Its IUPAC name is ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,6-trimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,6-trimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
PubChem CID23157222
Molecular FormulaC31H38FNO4
Molecular Weight507.65 g/mol
Exact Mass507.28
IUPAC Nameethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,6-trimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
SMILESCCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)OCC)c(F)c3)c2)c(C)c1C
InChIInChI=1S/C31H38FNO4/c1-6-35-15-16-37-29-17-21(3)31(23(5)22(29)4)26-10-8-9-24(18-26)20-33-27-13-11-25(28(32)19-27)12-14-30(34)36-7-2/h8-11,13,17-19,33H,6-7,12,14-16,20H2,1-5H3
InChIKeyBODMFHXOUFEFLF-UHFFFAOYSA-N
XLogP6.94
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.94
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

CID 60195125
CID 60195125
2-Methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate
CID 10346019
3-[4-[[3-[4-(2-Ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 12002185
3-(2-fluoro-4-(((4'-((4-hydroxy-1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)-2',6'-dimethylbiphenyl-3-yl)methyl)amino)phenyl)propanoic acid
CID 12002201
3-[4-[[3-[4-(1,1-Dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 12002202
4-(6-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)naphthalen-2-yl)-N-methylbenzenamine
CID 56662842
6-(4-(2-(2-(2-fluoroethoxy)ethoxy)ethoxy)phenyl)-N-methylnaphthalen-2-amine
CID 56673238
2-[6-[[3-[4-(2-Ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrochloride
CID 57326009
3-[4-({[4'-(2-Ethoxyethoxy)-2',6'-dimethylbiphenyl-3-yl]methyl}amino)-2-fluorophenyl]propanoic acid hydrochloride
CID 57413376
2-[2-Fluoro-4-[[3-(2-methyl-4-propoxyphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 146695343
2-[4-[[3-(4-Ethoxy-2-methylphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 147329931
2-[4-[[3-(2,6-Dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 147747458

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,6-trimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,6-trimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate (CID 23157222) is ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,6-trimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,6-trimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,6-trimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate is CCOCCOc1cc(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)-2,3,6-trimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
The InChIKey is BODMFHXOUFEFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FNO4/c1-6-35-15-16-37-29-17-21(3)31(23(5)22(29)4)26-10-8-9-24(18-26)20-33-27-13-11-25(28(32)19-27)12-14-30(34)36-7-2/h8-11,13,17-19,33H,6-7,12,14-16,20H2,1-5H3.
What are the key properties of ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,6-trimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?
ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,6-trimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate has a molecular weight of 507.65 g/mol, XLogP of 6.94, 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)-2,3,6-trimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 23157222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).