ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate

C30H36FNO4 — CID 23157227

IUPACethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate
SMILESCCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CC(F)C(=O)OCC)cc3)c2)c(C)c1
InChIInChI=1S/C30H36FNO4/c1-5-34-14-15-36-27-16-21(3)29(22(4)17-27)25-9-7-8-24(18-25)20-32-26-12-10-23(11-13-26)19-28(31)30(33)35-6-2/h7-13,16-18,28,32H,5-6,14-15,19-20H2,1-4H3
InChIKeyYZVDQCIGOMQKJL-UHFFFAOYSA-N
MW493.62 g/mol
LogP6.44
Rot. Bonds13

About ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate

ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate (PubChem CID 23157227) has the molecular formula C30H36FNO4 and a molecular weight of 493.62 g/mol. Its IUPAC name is ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate
PubChem CID23157227
Molecular FormulaC30H36FNO4
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Nameethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate
SMILESCCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CC(F)C(=O)OCC)cc3)c2)c(C)c1
InChIInChI=1S/C30H36FNO4/c1-5-34-14-15-36-27-16-21(3)29(22(4)17-27)25-9-7-8-24(18-25)20-32-26-12-10-23(11-13-26)19-28(31)30(33)35-6-2/h7-13,16-18,28,32H,5-6,14-15,19-20H2,1-4H3
InChIKeyYZVDQCIGOMQKJL-UHFFFAOYSA-N
XLogP6.44
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 56.44
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)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate with MolForge

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Related Compounds

GW-9508
CID 11595431
2-(4-{[(3-Phenoxyphenyl)methyl]amino}phenyl)cyclopropane-1-carboxylic acid
CID 24825479
CID 60195125
CID 60195125
3-(4-{[(4-Phenoxyphenyl)methyl]amino}phenyl)propanoic acid
CID 24825509
2-Methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate
CID 10346019
(+)-(trans)-2-{4-[(3-Phenoxybenzyl)amino]phenyl}cyclopropanecarboxylic acid
CID 11739868
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate?
The IUPAC name of ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate (CID 23157227) is ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate.
What is the SMILES notation for ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate?
The canonical SMILES for ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate is CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CC(F)C(=O)OCC)cc3)c2)c(C)c1.
What is the InChIKey of ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate?
The InChIKey is YZVDQCIGOMQKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FNO4/c1-5-34-14-15-36-27-16-21(3)29(22(4)17-27)25-9-7-8-24(18-25)20-32-26-12-10-23(11-13-26)19-28(31)30(33)35-6-2/h7-13,16-18,28,32H,5-6,14-15,19-20H2,1-4H3.
What are the key properties of ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate?
ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate has a molecular weight of 493.62 g/mol, XLogP of 6.44, 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)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluoropropanoate is sourced from PubChem (CID 23157227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).