2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid

C14H12Cl3NO5 — CID 163692039

IUPAC2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid
SMILESCCOC(=O)C(/C=N/c1cc(Cl)c(Cl)c(C(=O)O)c1Cl)=C(C)O
InChIInChI=1S/C14H12Cl3NO5/c1-3-23-14(22)7(6(2)19)5-18-9-4-8(15)11(16)10(12(9)17)13(20)21/h4-5,19H,3H2,1-2H3,(H,20,21)/b7-6?,18-5+
InChIKeyHNTCSOHFRPMZTK-FWMDDDPBSA-N
MW380.61 g/mol
LogP4.44
Rot. Bonds5

About 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid

2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid (PubChem CID 163692039) has the molecular formula C14H12Cl3NO5 and a molecular weight of 380.61 g/mol. Its IUPAC name is 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid.

Molecular Properties

Compound Name2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid
PubChem CID163692039
Molecular FormulaC14H12Cl3NO5
Molecular Weight380.61 g/mol
Exact Mass378.98
IUPAC Name2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid
SMILESCCOC(=O)C(/C=N/c1cc(Cl)c(Cl)c(C(=O)O)c1Cl)=C(C)O
InChIInChI=1S/C14H12Cl3NO5/c1-3-23-14(22)7(6(2)19)5-18-9-4-8(15)11(16)10(12(9)17)13(20)21/h4-5,19H,3H2,1-2H3,(H,20,21)/b7-6?,18-5+
InChIKeyHNTCSOHFRPMZTK-FWMDDDPBSA-N
XLogP4.44
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.61
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

propan-2-yl 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoate
CID 173451836
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
propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate
CID 173451854
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate
CID 137147090
ethyl (E)-2-[[1-(4-chlorophenyl)benzimidazol-5-yl]iminomethyl]-3-hydroxybut-2-enoate
CID 135600088
ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate
CID 54057218
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

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid?
The IUPAC name of 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid (CID 163692039) is 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid.
What is the SMILES notation for 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid?
The canonical SMILES for 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid is CCOC(=O)C(/C=N/c1cc(Cl)c(Cl)c(C(=O)O)c1Cl)=C(C)O.
What is the InChIKey of 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid?
The InChIKey is HNTCSOHFRPMZTK-FWMDDDPBSA-N. The full InChI is InChI=1S/C14H12Cl3NO5/c1-3-23-14(22)7(6(2)19)5-18-9-4-8(15)11(16)10(12(9)17)13(20)21/h4-5,19H,3H2,1-2H3,(H,20,21)/b7-6?,18-5+.
What are the key properties of 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid?
2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid has a molecular weight of 380.61 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichloro-5-[(2-ethoxycarbonyl-3-hydroxybut-2-enylidene)amino]benzoic acid is sourced from PubChem (CID 163692039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).