dimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate

C17H14FNO5 — CID 875384

IUPACdimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cccc(F)c2)cc(C(=O)OC)c1
InChIInChI=1S/C17H14FNO5/c1-23-16(21)11-6-12(17(22)24-2)9-14(8-11)19-15(20)10-4-3-5-13(18)7-10/h3-9H,1-2H3,(H,19,20)
InChIKeyBLCQUUOCKZMHSV-UHFFFAOYSA-N
MW331.30 g/mol
LogP2.65
Rot. Bonds4

About dimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate (PubChem CID 875384) has the molecular formula C17H14FNO5 and a molecular weight of 331.30 g/mol. Its IUPAC name is dimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate
PubChem CID875384
Molecular FormulaC17H14FNO5
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Namedimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cccc(F)c2)cc(C(=O)OC)c1
InChIInChI=1S/C17H14FNO5/c1-23-16(21)11-6-12(17(22)24-2)9-14(8-11)19-15(20)10-4-3-5-13(18)7-10/h3-9H,1-2H3,(H,19,20)
InChIKeyBLCQUUOCKZMHSV-UHFFFAOYSA-N
XLogP2.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Fluorobenzoylamino)benzoic acid methyl ester
CID 310557
Methyl 3-(propionylamino)benzoate
CID 730634
Methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 759219
Dimethyl 5-aminoisophthalate
CID 66831
Methyl 4-{[(2z)-2-Cyano-3-Hydroxypent-2-Enoyl]amino}-4'-Fluorobiphenyl-2-Carboxylate
CID 54728132
2-Fluorobenzyl 2-(acetylamino)benzoate
CID 1262491
Methyl 3-benzamidobenzoate
CID 730618
Methyl 3-[(2,2-dimethylpropanoyl)amino]benzoate
CID 2806328
Ethyl 3-(3-phenylpropanoylamino)benzoate
CID 670777
Methyl 3-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 685912
Dimethyl 5-[(2-fluorobenzoyl)amino]isophthalate
CID 310566
Ethyl 2-(2-fluorobenzamido)benzoate
CID 579501

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate (CID 875384) is dimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cccc(F)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is BLCQUUOCKZMHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO5/c1-23-16(21)11-6-12(17(22)24-2)9-14(8-11)19-15(20)10-4-3-5-13(18)7-10/h3-9H,1-2H3,(H,19,20).
What are the key properties of dimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 331.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(3-fluorobenzoyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 875384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).