3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid

C30H26F3NO5 — CID 59529339

IUPAC3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid
SMILESCCc1oc(-c2ccc(C(F)(F)F)cc2)cc1C(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C30H26F3NO5/c1-2-25-24(18-26(39-25)19-8-12-22(13-9-19)30(31,32)33)28(20-6-4-3-5-7-20)38-23-14-10-21(11-15-23)29(37)34-17-16-27(35)36/h3-15,18,28H,2,16-17H2,1H3,(H,34,37)(H,35,36)
InChIKeyBRVQFCJDRKKGLT-UHFFFAOYSA-N
MW537.53 g/mol
LogP6.90
Rot. Bonds10

About 3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid

3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid (PubChem CID 59529339) has the molecular formula C30H26F3NO5 and a molecular weight of 537.53 g/mol. Its IUPAC name is 3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid
PubChem CID59529339
Molecular FormulaC30H26F3NO5
Molecular Weight537.53 g/mol
Exact Mass537.18
IUPAC Name3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid
SMILESCCc1oc(-c2ccc(C(F)(F)F)cc2)cc1C(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C30H26F3NO5/c1-2-25-24(18-26(39-25)19-8-12-22(13-9-19)30(31,32)33)28(20-6-4-3-5-7-20)38-23-14-10-21(11-15-23)29(37)34-17-16-27(35)36/h3-15,18,28H,2,16-17H2,1H3,(H,34,37)(H,35,36)
InChIKeyBRVQFCJDRKKGLT-UHFFFAOYSA-N
XLogP6.90
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid (CID 59529339) is 3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid is CCc1oc(-c2ccc(C(F)(F)F)cc2)cc1C(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccccc1.
What is the InChIKey of 3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid?
The InChIKey is BRVQFCJDRKKGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO5/c1-2-25-24(18-26(39-25)19-8-12-22(13-9-19)30(31,32)33)28(20-6-4-3-5-7-20)38-23-14-10-21(11-15-23)29(37)34-17-16-27(35)36/h3-15,18,28H,2,16-17H2,1H3,(H,34,37)(H,35,36).
What are the key properties of 3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid?
3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid has a molecular weight of 537.53 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-ethyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]-phenylmethoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).