hexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate

C17H21Cl2NO3 — CID 13342232

IUPAChexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate
SMILESC=C(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)OCCCCCC
InChIInChI=1S/C17H21Cl2NO3/c1-3-4-5-6-7-23-17(22)12(2)8-16(21)20-15-10-13(18)9-14(19)11-15/h9-11H,2-8H2,1H3,(H,20,21)
InChIKeyLQBPKXVNTQMFEY-UHFFFAOYSA-N
MW358.27 g/mol
LogP5.00
Rot. Bonds9

About hexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate

hexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate (PubChem CID 13342232) has the molecular formula C17H21Cl2NO3 and a molecular weight of 358.27 g/mol. Its IUPAC name is hexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate.

Molecular Properties

Compound Namehexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate
PubChem CID13342232
Molecular FormulaC17H21Cl2NO3
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC Namehexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate
SMILESC=C(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)OCCCCCC
InChIInChI=1S/C17H21Cl2NO3/c1-3-4-5-6-7-23-17(22)12(2)8-16(21)20-15-10-13(18)9-14(19)11-15/h9-11H,2-8H2,1H3,(H,20,21)
InChIKeyLQBPKXVNTQMFEY-UHFFFAOYSA-N
XLogP5.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.27
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate 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

propan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate
CID 13342230
N-(3,5-dichlorophenyl)nonanamide
CID 3459184
dioctacosyl 2-methylidenebutanedioate
CID 175314352
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
heptyl 2-(3-chloroanilino)-2-oxoacetate
CID 6420863
zinc bis(3-dodecoxycarbonylbut-3-enoate)
CID 87411475
sodium 3-dodecoxycarbonylbut-3-enoate
CID 139724547
dipentyl 2-methylidenebutanedioate
CID 18618577
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
N-(3,5-dichlorophenyl)-4-hexoxybenzamide
CID 4933557

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate?
The IUPAC name of hexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate (CID 13342232) is hexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate.
What is the SMILES notation for hexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate?
The canonical SMILES for hexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate is C=C(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)OCCCCCC.
What is the InChIKey of hexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate?
The InChIKey is LQBPKXVNTQMFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO3/c1-3-4-5-6-7-23-17(22)12(2)8-16(21)20-15-10-13(18)9-14(19)11-15/h9-11H,2-8H2,1H3,(H,20,21).
What are the key properties of hexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate?
hexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate has a molecular weight of 358.27 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate is sourced from PubChem (CID 13342232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).