propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate

C17H19Cl2NO5 — CID 173452048

IUPACpropan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
SMILESCCOC(=O)C(/C=N/c1cc(Cl)cc(C(=O)OC(C)C)c1Cl)=C(C)O
InChIInChI=1S/C17H19Cl2NO5/c1-5-24-16(22)13(10(4)21)8-20-14-7-11(18)6-12(15(14)19)17(23)25-9(2)3/h6-9,21H,5H2,1-4H3/b13-10?,20-8+
InChIKeyKVLCIGWBWGPHKF-AANXWMPASA-N
MW388.25 g/mol
LogP4.66
Rot. Bonds6

About propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate

propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate (PubChem CID 173452048) has the molecular formula C17H19Cl2NO5 and a molecular weight of 388.25 g/mol. Its IUPAC name is propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
PubChem CID173452048
Molecular FormulaC17H19Cl2NO5
Molecular Weight388.25 g/mol
Exact Mass387.06
IUPAC Namepropan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
SMILESCCOC(=O)C(/C=N/c1cc(Cl)cc(C(=O)OC(C)C)c1Cl)=C(C)O
InChIInChI=1S/C17H19Cl2NO5/c1-5-24-16(22)13(10(4)21)8-20-14-7-11(18)6-12(15(14)19)17(23)25-9(2)3/h6-9,21H,5H2,1-4H3/b13-10?,20-8+
InChIKeyKVLCIGWBWGPHKF-AANXWMPASA-N
XLogP4.66
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
CID 173451836
2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid
CID 163692039
propan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate
CID 54253675
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate
CID 176977131
ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135672118
ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate
CID 135600088
propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate
CID 173452090
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate
CID 91733961
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate?
The IUPAC name of propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate (CID 173452048) is propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate.
What is the SMILES notation for propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate?
The canonical SMILES for propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate is CCOC(=O)C(/C=N/c1cc(Cl)cc(C(=O)OC(C)C)c1Cl)=C(C)O.
What is the InChIKey of propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate?
The InChIKey is KVLCIGWBWGPHKF-AANXWMPASA-N. The full InChI is InChI=1S/C17H19Cl2NO5/c1-5-24-16(22)13(10(4)21)8-20-14-7-11(18)6-12(15(14)19)17(23)25-9(2)3/h6-9,21H,5H2,1-4H3/b13-10?,20-8+.
What are the key properties of propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate?
propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate has a molecular weight of 388.25 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate is sourced from PubChem (CID 173452048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).