3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid

C24H31FN2O4 — CID 67272609

IUPAC3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cc(-c2ccc(CCC(=O)O)c(OCC)c2)ccc1F
InChIInChI=1S/C24H31FN2O4/c1-4-6-7-14-26-24(30)27(3)21-15-18(10-12-20(21)25)19-9-8-17(11-13-23(28)29)22(16-19)31-5-2/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyHFWTVQACJZLMEY-UHFFFAOYSA-N
MW430.52 g/mol
LogP5.24
Rot. Bonds11

About 3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid

3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 67272609) has the molecular formula C24H31FN2O4 and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
PubChem CID67272609
Molecular FormulaC24H31FN2O4
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Name3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cc(-c2ccc(CCC(=O)O)c(OCC)c2)ccc1F
InChIInChI=1S/C24H31FN2O4/c1-4-6-7-14-26-24(30)27(3)21-15-18(10-12-20(21)25)19-9-8-17(11-13-23(28)29)22(16-19)31-5-2/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyHFWTVQACJZLMEY-UHFFFAOYSA-N
XLogP5.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[[3,5-Dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
CID 138600559
US10851050, Example I-21
CID 138584021
US10647665, Example 1-19
CID 138583961
3-[3'-(3-Heptyl-1-methylureido)-2-(4,4,4-trifluorobutoxy)biphenyl-4-yl]propanoic acid
CID 11511976
3-[3'-(3-Heptyl-1-methylureido)-2-(3,3,3-trifluoropropoxy)biphenyl-4-yl]propanoic acid
CID 11613131
3-[2-(3-Fluorobenzyloxy)-3'-(3-heptyl-1-methylureido)biphenyl-4-yl]propanoic acid
CID 11613311
3-[2-(4-Fluorobenzyloxy)-3'-(3-heptyl-1-methylureido)biphenyl-4-yl]propanoic acid
CID 11670857
3-[4-[3-[Heptylcarbamoyl(methyl)amino]phenyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 11685589
3-[4-[3-[Heptylcarbamoyl(methyl)amino]phenyl]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 11699778
5-[4-[(2,4-Difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid
CID 19802904
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 22952099
2-[6-Fluoro-4-[1-[(3-fluorophenyl)carbamoyl]piperidin-4-yl]oxynaphthalen-2-yl]acetic acid
CID 46205206

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (CID 67272609) is 3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid is CCCCCNC(=O)N(C)c1cc(-c2ccc(CCC(=O)O)c(OCC)c2)ccc1F.
What is the InChIKey of 3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is HFWTVQACJZLMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O4/c1-4-6-7-14-26-24(30)27(3)21-15-18(10-12-20(21)25)19-9-8-17(11-13-23(28)29)22(16-19)31-5-2/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of 3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 430.52 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxy-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 67272609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).