methyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate

C24H22F3N3O3 — CID 3692756

IUPACmethyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C=NNC(=O)c3cccc(C(F)(F)F)c3)c2C)c(C)c1
InChIInChI=1S/C24H22F3N3O3/c1-14-10-18(23(32)33-4)8-9-21(14)30-15(2)11-19(16(30)3)13-28-29-22(31)17-6-5-7-20(12-17)24(25,26)27/h5-13H,1-4H3,(H,29,31)
InChIKeyVHJWIYQWNNLRAL-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.97
Rot. Bonds5

About methyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate

methyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate (PubChem CID 3692756) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate
PubChem CID3692756
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Namemethyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C=NNC(=O)c3cccc(C(F)(F)F)c3)c2C)c(C)c1
InChIInChI=1S/C24H22F3N3O3/c1-14-10-18(23(32)33-4)8-9-21(14)30-15(2)11-19(16(30)3)13-28-29-22(31)17-6-5-7-20(12-17)24(25,26)27/h5-13H,1-4H3,(H,29,31)
InChIKeyVHJWIYQWNNLRAL-UHFFFAOYSA-N
XLogP4.97
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate (CID 3692756) is methyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate is COC(=O)c1ccc(-n2c(C)cc(C=NNC(=O)c3cccc(C(F)(F)F)c3)c2C)c(C)c1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate?
The InChIKey is VHJWIYQWNNLRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-14-10-18(23(32)33-4)8-9-21(14)30-15(2)11-19(16(30)3)13-28-29-22(31)17-6-5-7-20(12-17)24(25,26)27/h5-13H,1-4H3,(H,29,31).
What are the key properties of methyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate?
methyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate has a molecular weight of 457.45 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate is sourced from PubChem (CID 3692756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).