(E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate

C14H16NO4- — CID 8757711

IUPAC(E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate
SMILESCC(C)COc1ccc(NC(=O)/C=C/C(=O)[O-])cc1
InChIInChI=1S/C14H17NO4/c1-10(2)9-19-12-5-3-11(4-6-12)15-13(16)7-8-14(17)18/h3-8,10H,9H2,1-2H3,(H,15,16)(H,17,18)/p-1/b8-7+
InChIKeyBAVDWBUETLJHRE-BQYQJAHWSA-M
MW262.29 g/mol
LogP0.97
Rot. Bonds6

About (E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate

(E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate (PubChem CID 8757711) has the molecular formula C14H16NO4- and a molecular weight of 262.29 g/mol. Its IUPAC name is (E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate
PubChem CID8757711
Molecular FormulaC14H16NO4-
Molecular Weight262.29 g/mol
Exact Mass262.11
IUPAC Name(E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate
SMILESCC(C)COc1ccc(NC(=O)/C=C/C(=O)[O-])cc1
InChIInChI=1S/C14H17NO4/c1-10(2)9-19-12-5-3-11(4-6-12)15-13(16)7-8-14(17)18/h3-8,10H,9H2,1-2H3,(H,15,16)(H,17,18)/p-1/b8-7+
InChIKeyBAVDWBUETLJHRE-BQYQJAHWSA-M
XLogP0.97
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-butoxyanilino)-4-oxobut-2-enoate
CID 6999371
3-[4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 4201747
2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid
CID 82496954
4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate
CID 7039727
sodium 2-[4-(2-methylpropoxy)anilino]acetate
CID 23687419
2-(4-methoxyphenoxy)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 4940606
(E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide
CID 110172316
N-(4-acetamidophenyl)-2-[4-(2-methylpropoxy)anilino]acetamide
CID 54820398
4-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 2994766
N-[4-(2-methylpropoxy)phenyl]-3-propan-2-yloxybenzamide
CID 17142469
N-tert-butyl-4-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide
CID 54820536
N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 4951578

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate (CID 8757711) is (E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate is CC(C)COc1ccc(NC(=O)/C=C/C(=O)[O-])cc1.
What is the InChIKey of (E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate?
The InChIKey is BAVDWBUETLJHRE-BQYQJAHWSA-M. The full InChI is InChI=1S/C14H17NO4/c1-10(2)9-19-12-5-3-11(4-6-12)15-13(16)7-8-14(17)18/h3-8,10H,9H2,1-2H3,(H,15,16)(H,17,18)/p-1/b8-7+.
What are the key properties of (E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate?
(E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate has a molecular weight of 262.29 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 8757711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).