ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate

C13H13Cl2NO3 — CID 135499007

IUPACethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/c1cc(Cl)cc(Cl)c1)=C(C)O
InChIInChI=1S/C13H13Cl2NO3/c1-3-19-13(18)12(8(2)17)7-16-11-5-9(14)4-10(15)6-11/h4-7,17H,3H2,1-2H3/b12-8?,16-7+
InChIKeyBUZHFHWDCQGZEE-HLJJAJRYSA-N
MW302.16 g/mol
LogP4.09
Rot. Bonds4

About ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate

ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate (PubChem CID 135499007) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
PubChem CID135499007
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Nameethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/c1cc(Cl)cc(Cl)c1)=C(C)O
InChIInChI=1S/C13H13Cl2NO3/c1-3-19-13(18)12(8(2)17)7-16-11-5-9(14)4-10(15)6-11/h4-7,17H,3H2,1-2H3/b12-8?,16-7+
InChIKeyBUZHFHWDCQGZEE-HLJJAJRYSA-N
XLogP4.09
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
CID 173452048
ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate
CID 135600088
2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid
CID 163692039
ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate
CID 137147090
ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate
CID 137153409
propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
CID 173451836
ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate
CID 177404582
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 177422975
3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid
CID 135837075
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enoate
CID 149163525

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate (CID 135499007) is ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/C=N/c1cc(Cl)cc(Cl)c1)=C(C)O.
What is the InChIKey of ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate?
The InChIKey is BUZHFHWDCQGZEE-HLJJAJRYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-3-19-13(18)12(8(2)17)7-16-11-5-9(14)4-10(15)6-11/h4-7,17H,3H2,1-2H3/b12-8?,16-7+.
What are the key properties of ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate?
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate has a molecular weight of 302.16 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135499007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).