2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid

C27H28FNO6 — CID 58148974

IUPAC2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1ccc(OC)cc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C27H28FNO6/c1-4-29(27(32)35-17-18-5-9-21(28)10-6-18)16-20-8-11-22(33-2)15-23(20)24-13-19(14-26(30)31)7-12-25(24)34-3/h5-13,15H,4,14,16-17H2,1-3H3,(H,30,31)
InChIKeyNABRXZDGGPOJLS-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.30
Rot. Bonds10

About 2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid (PubChem CID 58148974) has the molecular formula C27H28FNO6 and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid
PubChem CID58148974
Molecular FormulaC27H28FNO6
Molecular Weight481.52 g/mol
Exact Mass481.19
IUPAC Name2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1ccc(OC)cc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C27H28FNO6/c1-4-29(27(32)35-17-18-5-9-21(28)10-6-18)16-20-8-11-22(33-2)15-23(20)24-13-19(14-26(30)31)7-12-25(24)34-3/h5-13,15H,4,14,16-17H2,1-3H3,(H,30,31)
InChIKeyNABRXZDGGPOJLS-UHFFFAOYSA-N
XLogP5.30
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid with MolForge

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Related Compounds

2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid
CID 54672888
2-[3-(2-fluoro-5-methoxyphenyl)-4-methoxyphenyl]acetic acid
CID 176513629
2-[3-[2-[[acetyl(ethyl)amino]methyl]-5-(methoxycarbonylamino)phenyl]-4-methoxyphenyl]acetic acid
CID 56924995
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid
CID 142785786
2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 150791137
2-[3-[2-[[ethyl(2-methylpropanoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148904
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66606901
2-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetic acid
CID 176513640
ethene;ethyl 2-[3-[2-[[ethyl-[(Z)-5-fluoro-2-methylidenepent-3-enoxy]carbonylamino]methyl]-5-methylphenyl]-4-methoxyphenyl]acetate
CID 143845662
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 58149212
2-[3-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148955
methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 70985606

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid (CID 58148974) is 2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1ccc(OC)cc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccc(F)cc1.
What is the InChIKey of 2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is NABRXZDGGPOJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO6/c1-4-29(27(32)35-17-18-5-9-21(28)10-6-18)16-20-8-11-22(33-2)15-23(20)24-13-19(14-26(30)31)7-12-25(24)34-3/h5-13,15H,4,14,16-17H2,1-3H3,(H,30,31).
What are the key properties of 2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 481.52 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 58148974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).