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

C23H14F3NO4 — CID 139730375

IUPACethyl 3-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2c(F)c(F)c3c(c2F)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C23H14F3NO4/c1-2-31-23(30)11-6-5-7-12(10-11)27-20-18(25)16-15(17(24)19(20)26)21(28)13-8-3-4-9-14(13)22(16)29/h3-10,27H,2H2,1H3
InChIKeyRPIHJKPWSICRCM-UHFFFAOYSA-N
MW425.36 g/mol
LogP4.80
Rot. Bonds4

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

ethyl 3-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate (PubChem CID 139730375) has the molecular formula C23H14F3NO4 and a molecular weight of 425.36 g/mol. Its IUPAC name is ethyl 3-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate
PubChem CID139730375
Molecular FormulaC23H14F3NO4
Molecular Weight425.36 g/mol
Exact Mass425.09
IUPAC Nameethyl 3-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2c(F)c(F)c3c(c2F)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C23H14F3NO4/c1-2-31-23(30)11-6-5-7-12(10-11)27-20-18(25)16-15(17(24)19(20)26)21(28)13-8-3-4-9-14(13)22(16)29/h3-10,27H,2H2,1H3
InChIKeyRPIHJKPWSICRCM-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 3-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate (CID 139730375) is ethyl 3-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2c(F)c(F)c3c(c2F)C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of ethyl 3-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate?
The InChIKey is RPIHJKPWSICRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3NO4/c1-2-31-23(30)11-6-5-7-12(10-11)27-20-18(25)16-15(17(24)19(20)26)21(28)13-8-3-4-9-14(13)22(16)29/h3-10,27H,2H2,1H3.
What are the key properties of ethyl 3-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate?
ethyl 3-[(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 3-[(1,3,4-trifluoro-9,10-dioxoanthracen-2-yl)amino]benzoate is sourced from PubChem (CID 139730375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).