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

C30H36FNO4 — CID 12002203

IUPAC3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCCOCCOc1c(C)c(C)c(-c2cccc(CNc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1C
InChIInChI=1S/C30H36FNO4/c1-6-35-14-15-36-30-21(4)19(2)29(20(3)22(30)5)25-9-7-8-23(16-25)18-32-26-12-10-24(27(31)17-26)11-13-28(33)34/h7-10,12,16-17,32H,6,11,13-15,18H2,1-5H3,(H,33,34)
InChIKeyIUHUDYJFXPWQJR-UHFFFAOYSA-N
MW493.62 g/mol
LogP6.77
Rot. Bonds12

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

3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 12002203) has the molecular formula C30H36FNO4 and a molecular weight of 493.62 g/mol. Its IUPAC name is 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
PubChem CID12002203
Molecular FormulaC30H36FNO4
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCCOCCOc1c(C)c(C)c(-c2cccc(CNc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1C
InChIInChI=1S/C30H36FNO4/c1-6-35-14-15-36-30-21(4)19(2)29(20(3)22(30)5)25-9-7-8-23(16-25)18-32-26-12-10-24(27(31)17-26)11-13-28(33)34/h7-10,12,16-17,32H,6,11,13-15,18H2,1-5H3,(H,33,34)
InChIKeyIUHUDYJFXPWQJR-UHFFFAOYSA-N
XLogP6.77
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid 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''-Tert-butyl-4''-diethylamino-4'-(2-hydroxyethoxy)-[1,1';3',1'']terphenyl-4-carboxylic acid
CID 11547131
2-Methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate
CID 10346019
4''-Diethylamino-3''-ethyl-4'-(3-hydroxypropoxy)-[1,1';3',1'']terphenyl-4-carboxylic acid
CID 11510627
4-[3-[4-(Diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
CID 11718697
(+)-(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
2-(4''-Acetamido-2''-(((benzyloxycarbonyl)(ethyl)amino)methyl)-6-methoxybiphenyl-3-yl)acetic acid
CID 44158600

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid (CID 12002203) is 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid is CCOCCOc1c(C)c(C)c(-c2cccc(CNc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1C.
What is the InChIKey of 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is IUHUDYJFXPWQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FNO4/c1-6-35-14-15-36-30-21(4)19(2)29(20(3)22(30)5)25-9-7-8-23(16-25)18-32-26-12-10-24(27(31)17-26)11-13-28(33)34/h7-10,12,16-17,32H,6,11,13-15,18H2,1-5H3,(H,33,34).
What are the key properties of 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 493.62 g/mol, XLogP of 6.77, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 12002203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).