4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate

C14H16NO3- — CID 5085766

IUPAC4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate
SMILESCc1cccc(C(C)C)c1NC(=O)C=CC(=O)[O-]
InChIInChI=1S/C14H17NO3/c1-9(2)11-6-4-5-10(3)14(11)15-12(16)7-8-13(17)18/h4-9H,1-3H3,(H,15,16)(H,17,18)/p-1
InChIKeyYYOHXKVFFRIFJQ-UHFFFAOYSA-M
MW246.29 g/mol
LogP1.36
Rot. Bonds4

About 4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate

4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate (PubChem CID 5085766) has the molecular formula C14H16NO3- and a molecular weight of 246.29 g/mol. Its IUPAC name is 4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate
PubChem CID5085766
Molecular FormulaC14H16NO3-
Molecular Weight246.29 g/mol
Exact Mass246.11
IUPAC Name4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate
SMILESCc1cccc(C(C)C)c1NC(=O)C=CC(=O)[O-]
InChIInChI=1S/C14H17NO3/c1-9(2)11-6-4-5-10(3)14(11)15-12(16)7-8-13(17)18/h4-9H,1-3H3,(H,15,16)(H,17,18)/p-1
InChIKeyYYOHXKVFFRIFJQ-UHFFFAOYSA-M
XLogP1.36
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoic acid
CID 1415900
(E)-N-(2-methyl-6-propan-2-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1352164
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 1001648
(E)-3-(3-chlorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 897743
2-chloro-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 3859248
3-chloro-2-methyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 62727710
(E)-3-(2-methoxy-5-methylphenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 9192417
N-(2-methyl-6-propan-2-ylphenyl)-2-sulfanylacetamide
CID 715390
(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 2169632
4-hydroxy-N-(2-methyl-6-propan-2-ylphenyl)butanamide
CID 79019177
2-(methylamino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide;hydrochloride
CID 119674500

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate?
The IUPAC name of 4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate (CID 5085766) is 4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate.
What is the SMILES notation for 4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate?
The canonical SMILES for 4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate is Cc1cccc(C(C)C)c1NC(=O)C=CC(=O)[O-].
What is the InChIKey of 4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate?
The InChIKey is YYOHXKVFFRIFJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17NO3/c1-9(2)11-6-4-5-10(3)14(11)15-12(16)7-8-13(17)18/h4-9H,1-3H3,(H,15,16)(H,17,18)/p-1.
What are the key properties of 4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate?
4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate has a molecular weight of 246.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 5085766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).