3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

C26H24F3NO5 — CID 69206508

IUPAC3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)N(c2ccc(C(F)(F)F)cc2OCc2ccc(C=CC(=O)O)cc2)C(C)C)o1
InChIInChI=1S/C26H24F3NO5/c1-16(2)30(25(33)22-12-4-17(3)35-22)21-11-10-20(26(27,28)29)14-23(21)34-15-19-7-5-18(6-8-19)9-13-24(31)32/h4-14,16H,15H2,1-3H3,(H,31,32)
InChIKeyGLXHSBAACZSXTI-UHFFFAOYSA-N
MW487.47 g/mol
LogP6.34
Rot. Bonds8

About 3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 69206508) has the molecular formula C26H24F3NO5 and a molecular weight of 487.47 g/mol. Its IUPAC name is 3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
PubChem CID69206508
Molecular FormulaC26H24F3NO5
Molecular Weight487.47 g/mol
Exact Mass487.16
IUPAC Name3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)N(c2ccc(C(F)(F)F)cc2OCc2ccc(C=CC(=O)O)cc2)C(C)C)o1
InChIInChI=1S/C26H24F3NO5/c1-16(2)30(25(33)22-12-4-17(3)35-22)21-11-10-20(26(27,28)29)14-23(21)34-15-19-7-5-18(6-8-19)9-13-24(31)32/h4-14,16H,15H2,1-3H3,(H,31,32)
InChIKeyGLXHSBAACZSXTI-UHFFFAOYSA-N
XLogP6.34
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 69206508) is 3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is Cc1ccc(C(=O)N(c2ccc(C(F)(F)F)cc2OCc2ccc(C=CC(=O)O)cc2)C(C)C)o1.
What is the InChIKey of 3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The InChIKey is GLXHSBAACZSXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO5/c1-16(2)30(25(33)22-12-4-17(3)35-22)21-11-10-20(26(27,28)29)14-23(21)34-15-19-7-5-18(6-8-19)9-13-24(31)32/h4-14,16H,15H2,1-3H3,(H,31,32).
What are the key properties of 3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 487.47 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(5-methylfuran-2-carbonyl)-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 69206508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).