propan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate

C17H21Cl2NO3 — CID 70505282

IUPACpropan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate
SMILESC=C(C/C(=N/c1cc(Cl)cc(Cl)c1)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C17H21Cl2NO3/c1-10(2)22-16(6-12(5)17(21)23-11(3)4)20-15-8-13(18)7-14(19)9-15/h7-11H,5-6H2,1-4H3/b20-16-
InChIKeyNSLILVAKWWSOPG-SILNSSARSA-N
MW358.27 g/mol
LogP5.35
Rot. Bonds6

About propan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate

propan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate (PubChem CID 70505282) has the molecular formula C17H21Cl2NO3 and a molecular weight of 358.27 g/mol. Its IUPAC name is propan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate
PubChem CID70505282
Molecular FormulaC17H21Cl2NO3
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC Namepropan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate
SMILESC=C(C/C(=N/c1cc(Cl)cc(Cl)c1)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C17H21Cl2NO3/c1-10(2)22-16(6-12(5)17(21)23-11(3)4)20-15-8-13(18)7-14(19)9-15/h7-11H,5-6H2,1-4H3/b20-16-
InChIKeyNSLILVAKWWSOPG-SILNSSARSA-N
XLogP5.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.27
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate
CID 13342230
prop-2-enyl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-prop-2-enoxybutanoate
CID 70506126
propan-2-yl 3,5-dichlorobenzoate
CID 60642653
methyl 2-(3,5-dichlorophenyl)imino-2-phenylacetate
CID 88699654
2-(3,5-dichlorophenoxy)-N-propan-2-ylacetamide
CID 84603835
bis[5-amino-1-(3,5-dichlorophenyl)-2,2-dimethylhexan-3-yl] oxalate
CID 56984014
propan-2-yl 3-bromo-5-chloropyridine-2-carboxylate
CID 133063626
propan-2-yl N-(3-chloro-5-fluorophenyl)carbamate
CID 107364692
hexyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate
CID 13342232
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
CID 7860279
2,4-dichloro-6-propan-2-yl-N-(1-propan-2-yloxyethenyl)aniline
CID 90345779
propan-2-yl 2,5-dichloropyridine-3-carboxylate
CID 133060065

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate?
The IUPAC name of propan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate (CID 70505282) is propan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate.
What is the SMILES notation for propan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate?
The canonical SMILES for propan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate is C=C(C/C(=N/c1cc(Cl)cc(Cl)c1)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate?
The InChIKey is NSLILVAKWWSOPG-SILNSSARSA-N. The full InChI is InChI=1S/C17H21Cl2NO3/c1-10(2)22-16(6-12(5)17(21)23-11(3)4)20-15-8-13(18)7-14(19)9-15/h7-11H,5-6H2,1-4H3/b20-16-.
What are the key properties of propan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate?
propan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate has a molecular weight of 358.27 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3,5-dichlorophenyl)imino-2-methylidene-4-propan-2-yloxybutanoate is sourced from PubChem (CID 70505282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).