[4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate

C19H12F3NO3 — CID 126516822

IUPAC[4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate
SMILESC=C1C=CC(=O)N1c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H12F3NO3/c1-12-2-11-17(24)23(12)15-7-9-16(10-8-15)26-18(25)13-3-5-14(6-4-13)19(20,21)22/h2-11H,1H2
InChIKeyZQPCANXEBVSRKE-UHFFFAOYSA-N
MW359.30 g/mol
LogP4.34
Rot. Bonds3

About [4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate

[4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate (PubChem CID 126516822) has the molecular formula C19H12F3NO3 and a molecular weight of 359.30 g/mol. Its IUPAC name is [4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate
PubChem CID126516822
Molecular FormulaC19H12F3NO3
Molecular Weight359.30 g/mol
Exact Mass359.08
IUPAC Name[4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate
SMILESC=C1C=CC(=O)N1c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H12F3NO3/c1-12-2-11-17(24)23(12)15-7-9-16(10-8-15)26-18(25)13-3-5-14(6-4-13)19(20,21)22/h2-11H,1H2
InChIKeyZQPCANXEBVSRKE-UHFFFAOYSA-N
XLogP4.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 102372975
[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 138624190
[4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate
CID 139409021
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
1-[4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]pyrrole-2,5-dione
CID 90336155
[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
CID 166350517
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate
CID 58252778
[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 139577142
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate (CID 126516822) is [4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate is C=C1C=CC(=O)N1c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate?
The InChIKey is ZQPCANXEBVSRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO3/c1-12-2-11-17(24)23(12)15-7-9-16(10-8-15)26-18(25)13-3-5-14(6-4-13)19(20,21)22/h2-11H,1H2.
What are the key properties of [4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate?
[4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 359.30 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 126516822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).