(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid

C18H12F3NO3 — CID 175153636

IUPAC(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid
SMILESO=C(O)/C(=C1/C(=O)N(Cc2ccccc2)c2ccccc21)C(F)(F)F
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)15(17(24)25)14-12-8-4-5-9-13(12)22(16(14)23)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,24,25)/b15-14-
InChIKeyUIOVXNJVLHXUEO-PFONDFGASA-N
MW347.29 g/mol
LogP3.63
Rot. Bonds3

About (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid

(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid (PubChem CID 175153636) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid
PubChem CID175153636
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Name(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid
SMILESO=C(O)/C(=C1/C(=O)N(Cc2ccccc2)c2ccccc21)C(F)(F)F
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)15(17(24)25)14-12-8-4-5-9-13(12)22(16(14)23)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,24,25)/b15-14-
InChIKeyUIOVXNJVLHXUEO-PFONDFGASA-N
XLogP3.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid?
The IUPAC name of (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid (CID 175153636) is (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid?
The canonical SMILES for (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid is O=C(O)/C(=C1/C(=O)N(Cc2ccccc2)c2ccccc21)C(F)(F)F.
What is the InChIKey of (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid?
The InChIKey is UIOVXNJVLHXUEO-PFONDFGASA-N. The full InChI is InChI=1S/C18H12F3NO3/c19-18(20,21)15(17(24)25)14-12-8-4-5-9-13(12)22(16(14)23)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,24,25)/b15-14-.
What are the key properties of (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid?
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid has a molecular weight of 347.29 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 175153636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).