ethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate

C23H14F3NO4 — CID 139730394

IUPACethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2c(F)c(F)c3c(c2F)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H14F3NO4/c1-2-31-23(30)11-7-9-12(10-8-11)27-20-18(25)16-15(17(24)19(20)26)21(28)13-5-3-4-6-14(13)22(16)29/h3-10,27H,2H2,1H3
InChIKeyXHIDYHQDDUEIOV-UHFFFAOYSA-N
MW425.36 g/mol
LogP4.80
Rot. Bonds4

About ethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate

ethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate (PubChem CID 139730394) has the molecular formula C23H14F3NO4 and a molecular weight of 425.36 g/mol. Its IUPAC name is ethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate
PubChem CID139730394
Molecular FormulaC23H14F3NO4
Molecular Weight425.36 g/mol
Exact Mass425.09
IUPAC Nameethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2c(F)c(F)c3c(c2F)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H14F3NO4/c1-2-31-23(30)11-7-9-12(10-8-11)27-20-18(25)16-15(17(24)19(20)26)21(28)13-5-3-4-6-14(13)22(16)29/h3-10,27H,2H2,1H3
InChIKeyXHIDYHQDDUEIOV-UHFFFAOYSA-N
XLogP4.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate (CID 139730394) is ethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2c(F)c(F)c3c(c2F)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of ethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate?
The InChIKey is XHIDYHQDDUEIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3NO4/c1-2-31-23(30)11-7-9-12(10-8-11)27-20-18(25)16-15(17(24)19(20)26)21(28)13-5-3-4-6-14(13)22(16)29/h3-10,27H,2H2,1H3.
What are the key properties of ethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate?
ethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate has a molecular weight of 425.36 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate is sourced from PubChem (CID 139730394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).