4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

C14H14FNO5 — CID 76993126

IUPAC4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(=O)c1cc(F)ccc1NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C14H14FNO5/c1-7(8(2)13(18)19)12(17)16-11-5-4-9(15)6-10(11)14(20)21-3/h4-6H,1-3H3,(H,16,17)(H,18,19)
InChIKeyLYJHRMOFBMHKKU-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.97
Rot. Bonds4

About 4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76993126) has the molecular formula C14H14FNO5 and a molecular weight of 295.27 g/mol. Its IUPAC name is 4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76993126
Molecular FormulaC14H14FNO5
Molecular Weight295.27 g/mol
Exact Mass295.09
IUPAC Name4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(=O)c1cc(F)ccc1NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C14H14FNO5/c1-7(8(2)13(18)19)12(17)16-11-5-4-9(15)6-10(11)14(20)21-3/h4-6H,1-3H3,(H,16,17)(H,18,19)
InChIKeyLYJHRMOFBMHKKU-UHFFFAOYSA-N
XLogP1.97
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

methyl 2-acetamido-5-fluorobenzoate
CID 60786102
(Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55169446
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953
methyl 5-fluoro-2-[(3-fluorophenyl)carbamoylamino]benzoate
CID 134104777
5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 62965928
methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196610
methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate
CID 63307711
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
methyl 2-[(1-aminocyclobutanecarbonyl)amino]-5-fluorobenzoate
CID 81179732
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate
CID 167908353
methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate
CID 115452631

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76993126) is 4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is COC(=O)c1cc(F)ccc1NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is LYJHRMOFBMHKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO5/c1-7(8(2)13(18)19)12(17)16-11-5-4-9(15)6-10(11)14(20)21-3/h4-6H,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 295.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).