2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C29H28F3NO5 — CID 138632287

IUPAC2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(/C=C/c2cc(CNC(C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H28F3NO5/c1-18-20(4-3-5-23(18)21-9-11-25-26(15-21)38-13-12-37-25)7-8-22-14-19(6-10-24(22)29(30,31)32)16-33-28(2,17-34)27(35)36/h3-11,14-15,33-34H,12-13,16-17H2,1-2H3,(H,35,36)/b8-7+
InChIKeyPTGUEPRQUFAZLN-BQYQJAHWSA-N
MW527.54 g/mol
LogP5.55
Rot. Bonds8

About 2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 138632287) has the molecular formula C29H28F3NO5 and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID138632287
Molecular FormulaC29H28F3NO5
Molecular Weight527.54 g/mol
Exact Mass527.19
IUPAC Name2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(/C=C/c2cc(CNC(C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H28F3NO5/c1-18-20(4-3-5-23(18)21-9-11-25-26(15-21)38-13-12-37-25)7-8-22-14-19(6-10-24(22)29(30,31)32)16-33-28(2,17-34)27(35)36/h3-11,14-15,33-34H,12-13,16-17H2,1-2H3,(H,35,36)/b8-7+
InChIKeyPTGUEPRQUFAZLN-BQYQJAHWSA-N
XLogP5.55
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 138632287) is 2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(/C=C/c2cc(CNC(C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is PTGUEPRQUFAZLN-BQYQJAHWSA-N. The full InChI is InChI=1S/C29H28F3NO5/c1-18-20(4-3-5-23(18)21-9-11-25-26(15-21)38-13-12-37-25)7-8-22-14-19(6-10-24(22)29(30,31)32)16-33-28(2,17-34)27(35)36/h3-11,14-15,33-34H,12-13,16-17H2,1-2H3,(H,35,36)/b8-7+.
What are the key properties of 2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 527.54 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 138632287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).