(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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Related Compounds

1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034211
2-(1-benzyl-2-oxoindol-3-ylidene)acetamide
CID 76656051
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid
CID 51035101
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)hexanenitrile
CID 102387405
methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
CID 75601743
1-benzyl-2,3-dioxoindole-5-carboxylic acid
CID 11708944
1-(10-benzylacridin-9-ylidene)ethanethiol
CID 88935762
1,1,1-trifluoro-N-[4-[(8-oxo-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide
CID 169261007
(3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one
CID 177422444
(2Z)-2-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 141335021

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).