3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide

C19H14ClIN2O2 — CID 152757467

IUPAC3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide
SMILESC#CCNC(=O)C(/C=N/c1ccc(I)cc1)=C(O)c1ccccc1Cl
InChIInChI=1S/C19H14ClIN2O2/c1-2-11-22-19(25)16(12-23-14-9-7-13(21)8-10-14)18(24)15-5-3-4-6-17(15)20/h1,3-10,12,24H,11H2,(H,22,25)/b18-16?,23-12+
InChIKeyAILNJUGCDLGMHG-OPLYEPLDSA-N
MW464.69 g/mol
LogP4.37
Rot. Bonds5

About 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide

3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide (PubChem CID 152757467) has the molecular formula C19H14ClIN2O2 and a molecular weight of 464.69 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide
PubChem CID152757467
Molecular FormulaC19H14ClIN2O2
Molecular Weight464.69 g/mol
Exact Mass463.98
IUPAC Name3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide
SMILESC#CCNC(=O)C(/C=N/c1ccc(I)cc1)=C(O)c1ccccc1Cl
InChIInChI=1S/C19H14ClIN2O2/c1-2-11-22-19(25)16(12-23-14-9-7-13(21)8-10-14)18(24)15-5-3-4-6-17(15)20/h1,3-10,12,24H,11H2,(H,22,25)/b18-16?,23-12+
InChIKeyAILNJUGCDLGMHG-OPLYEPLDSA-N
XLogP4.37
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.69
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide
CID 152757459
tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate
CID 173161903
3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide
CID 152757457
2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide
CID 149436717
ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate
CID 135467083
ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate
CID 135611085
2-iodo-N-prop-2-ynylbenzamide
CID 18110013
methyl (Z)-3-hydroxy-3-(2-methoxyphenyl)-2-(phenyliminomethyl)prop-2-enoate
CID 166436991
2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide
CID 91059997
3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
2-(2-chloroanilino)-N-prop-2-ynylpropanamide
CID 43113364

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide (CID 152757467) is 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide is C#CCNC(=O)C(/C=N/c1ccc(I)cc1)=C(O)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide?
The InChIKey is AILNJUGCDLGMHG-OPLYEPLDSA-N. The full InChI is InChI=1S/C19H14ClIN2O2/c1-2-11-22-19(25)16(12-23-14-9-7-13(21)8-10-14)18(24)15-5-3-4-6-17(15)20/h1,3-10,12,24H,11H2,(H,22,25)/b18-16?,23-12+.
What are the key properties of 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide?
3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide has a molecular weight of 464.69 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide is sourced from PubChem (CID 152757467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).