propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate

C18H21Cl2NO5 — CID 173452090

IUPACpropyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate
SMILESCCCOC(=O)C(/C=N/c1ccc(Cl)c(C(=O)OCCC)c1Cl)=C(C)O
InChIInChI=1S/C18H21Cl2NO5/c1-4-8-25-17(23)12(11(3)22)10-21-14-7-6-13(19)15(16(14)20)18(24)26-9-5-2/h6-7,10,22H,4-5,8-9H2,1-3H3/b12-11?,21-10+
InChIKeyQDGLNVXUVKRDDK-HJNGOTHUSA-N
MW402.27 g/mol
LogP5.05
Rot. Bonds8

About propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate

propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate (PubChem CID 173452090) has the molecular formula C18H21Cl2NO5 and a molecular weight of 402.27 g/mol. Its IUPAC name is propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate.

Molecular Properties

Compound Namepropyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate
PubChem CID173452090
Molecular FormulaC18H21Cl2NO5
Molecular Weight402.27 g/mol
Exact Mass401.08
IUPAC Namepropyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate
SMILESCCCOC(=O)C(/C=N/c1ccc(Cl)c(C(=O)OCCC)c1Cl)=C(C)O
InChIInChI=1S/C18H21Cl2NO5/c1-4-8-25-17(23)12(11(3)22)10-21-14-7-6-13(19)15(16(14)20)18(24)26-9-5-2/h6-7,10,22H,4-5,8-9H2,1-3H3/b12-11?,21-10+
InChIKeyQDGLNVXUVKRDDK-HJNGOTHUSA-N
XLogP5.05
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.27
LogP ≤ 55.05
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

propyl 2-[[2,4-dichloro-3-(ethylcarbamoyl)phenyl]iminomethyl]-3-hydroxybut-2-enoate
CID 173451854
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
propyl 2-chloro-6-fluorobenzoate
CID 43389524
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-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate
CID 70627506
methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
CID 177470894
ethyl 2,6-dichloro-3-methylbenzoate
CID 130783153
propyl 2,5-dichlorobenzoate
CID 43389536

Frequently Asked Questions

What is the IUPAC name of propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate?
The IUPAC name of propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate (CID 173452090) is propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate.
What is the SMILES notation for propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate?
The canonical SMILES for propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate is CCCOC(=O)C(/C=N/c1ccc(Cl)c(C(=O)OCCC)c1Cl)=C(C)O.
What is the InChIKey of propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate?
The InChIKey is QDGLNVXUVKRDDK-HJNGOTHUSA-N. The full InChI is InChI=1S/C18H21Cl2NO5/c1-4-8-25-17(23)12(11(3)22)10-21-14-7-6-13(19)15(16(14)20)18(24)26-9-5-2/h6-7,10,22H,4-5,8-9H2,1-3H3/b12-11?,21-10+.
What are the key properties of propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate?
propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate has a molecular weight of 402.27 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,6-dichloro-3-[(3-hydroxy-2-propoxycarbonylbut-2-enylidene)amino]benzoate is sourced from PubChem (CID 173452090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).