propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate

C17H18Cl3NO5 — CID 173451836

IUPACpropan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
SMILESCCOC(=O)C(/C=N/c1cc(Cl)c(Cl)c(C(=O)OC(C)C)c1Cl)=C(C)O
InChIInChI=1S/C17H18Cl3NO5/c1-5-25-16(23)10(9(4)22)7-21-12-6-11(18)14(19)13(15(12)20)17(24)26-8(2)3/h6-8,22H,5H2,1-4H3/b10-9?,21-7+
InChIKeyNBPHVSDIFYLCLN-FYRSIFJWSA-N
MW422.69 g/mol
LogP5.31
Rot. Bonds6

About propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate

propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate (PubChem CID 173451836) has the molecular formula C17H18Cl3NO5 and a molecular weight of 422.69 g/mol. Its IUPAC name is propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
PubChem CID173451836
Molecular FormulaC17H18Cl3NO5
Molecular Weight422.69 g/mol
Exact Mass421.03
IUPAC Namepropan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
SMILESCCOC(=O)C(/C=N/c1cc(Cl)c(Cl)c(C(=O)OC(C)C)c1Cl)=C(C)O
InChIInChI=1S/C17H18Cl3NO5/c1-5-25-16(23)10(9(4)22)7-21-12-6-11(18)14(19)13(15(12)20)17(24)26-8(2)3/h6-8,22H,5H2,1-4H3/b10-9?,21-7+
InChIKeyNBPHVSDIFYLCLN-FYRSIFJWSA-N
XLogP5.31
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.69
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid
CID 163692039
propan-2-yl 2,5-dichloro-3-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
CID 173452048
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate
CID 173452090
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate
CID 54057218
propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate
CID 173451854
ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate
CID 176977131
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
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 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate
CID 137147090
ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135672118

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate?
The IUPAC name of propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate (CID 173451836) is propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate.
What is the SMILES notation for propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate?
The canonical SMILES for propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate is CCOC(=O)C(/C=N/c1cc(Cl)c(Cl)c(C(=O)OC(C)C)c1Cl)=C(C)O.
What is the InChIKey of propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate?
The InChIKey is NBPHVSDIFYLCLN-FYRSIFJWSA-N. The full InChI is InChI=1S/C17H18Cl3NO5/c1-5-25-16(23)10(9(4)22)7-21-12-6-11(18)14(19)13(15(12)20)17(24)26-8(2)3/h6-8,22H,5H2,1-4H3/b10-9?,21-7+.
What are the key properties of propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate?
propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate has a molecular weight of 422.69 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate is sourced from PubChem (CID 173451836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).