ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C27H20F3N3O5 — CID 170012242

IUPACethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3c4c(cccc24)C(=O)N(Cc2ccc(OC)cc2)C3=O)c1C(F)(F)F
InChIInChI=1S/C27H20F3N3O5/c1-3-38-26(36)20-13-31-33(23(20)27(28,29)30)21-12-11-19-22-17(21)5-4-6-18(22)24(34)32(25(19)35)14-15-7-9-16(37-2)10-8-15/h4-13H,3,14H2,1-2H3
InChIKeyRFAQDSFDCBNPFF-UHFFFAOYSA-N
MW523.47 g/mol
LogP5.03
Rot. Bonds6

About ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 170012242) has the molecular formula C27H20F3N3O5 and a molecular weight of 523.47 g/mol. Its IUPAC name is ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID170012242
Molecular FormulaC27H20F3N3O5
Molecular Weight523.47 g/mol
Exact Mass523.14
IUPAC Nameethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3c4c(cccc24)C(=O)N(Cc2ccc(OC)cc2)C3=O)c1C(F)(F)F
InChIInChI=1S/C27H20F3N3O5/c1-3-38-26(36)20-13-31-33(23(20)27(28,29)30)21-12-11-19-22-17(21)5-4-6-18(22)24(34)32(25(19)35)14-15-7-9-16(37-2)10-8-15/h4-13H,3,14H2,1-2H3
InChIKeyRFAQDSFDCBNPFF-UHFFFAOYSA-N
XLogP5.03
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 170012242) is ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc3c4c(cccc24)C(=O)N(Cc2ccc(OC)cc2)C3=O)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is RFAQDSFDCBNPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O5/c1-3-38-26(36)20-13-31-33(23(20)27(28,29)30)21-12-11-19-22-17(21)5-4-6-18(22)24(34)32(25(19)35)14-15-7-9-16(37-2)10-8-15/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 523.47 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 170012242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).