methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate

C24H13ClF4N2O4 — CID 90038579

IUPACmethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C=O)ccc23)c(F)c1
InChIInChI=1S/C24H13ClF4N2O4/c1-35-23(34)13-6-8-14(18(26)10-13)21-15-7-5-12(11-32)9-19(15)31(30-21)22(33)20-16(24(27,28)29)3-2-4-17(20)25/h2-11H,1H3
InChIKeyYHDGPESTNWQVDQ-UHFFFAOYSA-N
MW504.82 g/mol
LogP5.80
Rot. Bonds4

About methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate

methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate (PubChem CID 90038579) has the molecular formula C24H13ClF4N2O4 and a molecular weight of 504.82 g/mol. Its IUPAC name is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate
PubChem CID90038579
Molecular FormulaC24H13ClF4N2O4
Molecular Weight504.82 g/mol
Exact Mass504.05
IUPAC Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C=O)ccc23)c(F)c1
InChIInChI=1S/C24H13ClF4N2O4/c1-35-23(34)13-6-8-14(18(26)10-13)21-15-7-5-12(11-32)9-19(15)31(30-21)22(33)20-16(24(27,28)29)3-2-4-17(20)25/h2-11H,1H3
InChIKeyYHDGPESTNWQVDQ-UHFFFAOYSA-N
XLogP5.80
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.82
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate (CID 90038579) is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C=O)ccc23)c(F)c1.
What is the InChIKey of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate?
The InChIKey is YHDGPESTNWQVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF4N2O4/c1-35-23(34)13-6-8-14(18(26)10-13)21-15-7-5-12(11-32)9-19(15)31(30-21)22(33)20-16(24(27,28)29)3-2-4-17(20)25/h2-11H,1H3.
What are the key properties of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate?
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate has a molecular weight of 504.82 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-formylindazol-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 90038579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).