ethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate

C16H18ClNO4 — CID 3098622

IUPACethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(/C=N/CCCO)c(Cl)c2c1C
InChIInChI=1S/C16H18ClNO4/c1-3-21-16(20)15-10(2)13-12(22-15)6-5-11(14(13)17)9-18-7-4-8-19/h5-6,9,19H,3-4,7-8H2,1-2H3/b18-9+
InChIKeyBEAIZODPPLVYPT-GIJQJNRQSA-N
MW323.78 g/mol
LogP3.37
Rot. Bonds6

About ethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate

ethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 3098622) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is ethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate
PubChem CID3098622
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Nameethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(/C=N/CCCO)c(Cl)c2c1C
InChIInChI=1S/C16H18ClNO4/c1-3-21-16(20)15-10(2)13-12(22-15)6-5-11(14(13)17)9-18-7-4-8-19/h5-6,9,19H,3-4,7-8H2,1-2H3/b18-9+
InChIKeyBEAIZODPPLVYPT-GIJQJNRQSA-N
XLogP3.37
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate (CID 3098622) is ethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(/C=N/CCCO)c(Cl)c2c1C.
What is the InChIKey of ethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is BEAIZODPPLVYPT-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-3-21-16(20)15-10(2)13-12(22-15)6-5-11(14(13)17)9-18-7-4-8-19/h5-6,9,19H,3-4,7-8H2,1-2H3/b18-9+.
What are the key properties of ethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate?
ethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 323.78 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3098622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).