4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

C15H17NO5 — CID 76991542

IUPAC4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1cccc(NC(=O)C(C)=C(C)C(=O)O)c1
InChIInChI=1S/C15H17NO5/c1-4-21-15(20)11-6-5-7-12(8-11)16-13(17)9(2)10(3)14(18)19/h5-8H,4H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyJARIVLIFNUQBGC-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.22
Rot. Bonds5

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

4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991542) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991542
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCOC(=O)c1cccc(NC(=O)C(C)=C(C)C(=O)O)c1
InChIInChI=1S/C15H17NO5/c1-4-21-15(20)11-6-5-7-12(8-11)16-13(17)9(2)10(3)14(18)19/h5-8H,4H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyJARIVLIFNUQBGC-UHFFFAOYSA-N
XLogP2.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
methyl 3-(2-ethoxyprop-2-enoylamino)benzoate
CID 19003897
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
ethyl 3-(1-phenylpropylcarbamoylamino)benzoate
CID 3804159
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991542) is 4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is CCOC(=O)c1cccc(NC(=O)C(C)=C(C)C(=O)O)c1.
What is the InChIKey of 4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is JARIVLIFNUQBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-4-21-15(20)11-6-5-7-12(8-11)16-13(17)9(2)10(3)14(18)19/h5-8H,4H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 291.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).