propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate

C17H20Cl2N2O4 — CID 173451854

IUPACpropyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCCCOC(=O)C(/C=N/c1ccc(Cl)c(C(=O)NCC)c1Cl)=C(C)O
InChIInChI=1S/C17H20Cl2N2O4/c1-4-8-25-17(24)11(10(3)22)9-21-13-7-6-12(18)14(15(13)19)16(23)20-5-2/h6-7,9,22H,4-5,8H2,1-3H3,(H,20,23)/b11-10?,21-9+
InChIKeyJYMNNLVJZAOUPD-ZJNIJFDISA-N
MW387.26 g/mol
LogP4.23
Rot. Bonds7

About propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate

propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate (PubChem CID 173451854) has the molecular formula C17H20Cl2N2O4 and a molecular weight of 387.26 g/mol. Its IUPAC name is propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namepropyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate
PubChem CID173451854
Molecular FormulaC17H20Cl2N2O4
Molecular Weight387.26 g/mol
Exact Mass386.08
IUPAC Namepropyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCCCOC(=O)C(/C=N/c1ccc(Cl)c(C(=O)NCC)c1Cl)=C(C)O
InChIInChI=1S/C17H20Cl2N2O4/c1-4-8-25-17(24)11(10(3)22)9-21-13-7-6-12(18)14(15(13)19)16(23)20-5-2/h6-7,9,22H,4-5,8H2,1-3H3,(H,20,23)/b11-10?,21-9+
InChIKeyJYMNNLVJZAOUPD-ZJNIJFDISA-N
XLogP4.23
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate
CID 173452090
2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid
CID 163692039
2,6-dichloro-3-[(3-oxo-2-propoxycarbonylbutylidene)amino]benzoic acid
CID 54528105
propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
CID 173451836
2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid
CID 54037457
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
CID 173452048
methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
CID 177470894
propan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate
CID 54000844
6-amino-3-chloro-N-ethylpyridine-2-carboxamide
CID 62154853
ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate
CID 137147090
3,4-dichloro-N-ethylpyridine-2-carboxamide
CID 123182063

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate?
The IUPAC name of propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate (CID 173451854) is propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate?
The canonical SMILES for propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate is CCCOC(=O)C(/C=N/c1ccc(Cl)c(C(=O)NCC)c1Cl)=C(C)O.
What is the InChIKey of propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate?
The InChIKey is JYMNNLVJZAOUPD-ZJNIJFDISA-N. The full InChI is InChI=1S/C17H20Cl2N2O4/c1-4-8-25-17(24)11(10(3)22)9-21-13-7-6-12(18)14(15(13)19)16(23)20-5-2/h6-7,9,22H,4-5,8H2,1-3H3,(H,20,23)/b11-10?,21-9+.
What are the key properties of propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate?
propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate has a molecular weight of 387.26 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 173451854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).