2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide

C17H16ClIN2O3 — CID 135926013

IUPAC2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc(I)c1O
InChIInChI=1S/C17H16ClIN2O3/c1-3-24-15-8-11(7-14(19)16(15)22)9-20-21-17(23)12-5-4-10(2)6-13(12)18/h4-9,22H,3H2,1-2H3,(H,21,23)/b20-9-
InChIKeyCMYXTBLIOFGDFD-UKWGHVSLSA-N
MW458.68 g/mol
LogP4.12
Rot. Bonds5

About 2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide

2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide (PubChem CID 135926013) has the molecular formula C17H16ClIN2O3 and a molecular weight of 458.68 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide
PubChem CID135926013
Molecular FormulaC17H16ClIN2O3
Molecular Weight458.68 g/mol
Exact Mass457.99
IUPAC Name2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc(I)c1O
InChIInChI=1S/C17H16ClIN2O3/c1-3-24-15-8-11(7-14(19)16(15)22)9-20-21-17(23)12-5-4-10(2)6-13(12)18/h4-9,22H,3H2,1-2H3,(H,21,23)/b20-9-
InChIKeyCMYXTBLIOFGDFD-UKWGHVSLSA-N
XLogP4.12
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.68
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide
CID 137068277
2-chloro-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135905932
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 7369666
2-chloro-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126058165
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-methoxybenzamide
CID 137117417
N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-methylbenzamide
CID 137051313
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135644310
4-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135579323
2-chloro-N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135926015
2-chloro-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135554727
2-chloro-N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137170826
N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methoxy-4-methylbenzamide
CID 137062879

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide (CID 135926013) is 2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide is CCOc1cc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc(I)c1O.
What is the InChIKey of 2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide?
The InChIKey is CMYXTBLIOFGDFD-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H16ClIN2O3/c1-3-24-15-8-11(7-14(19)16(15)22)9-20-21-17(23)12-5-4-10(2)6-13(12)18/h4-9,22H,3H2,1-2H3,(H,21,23)/b20-9-.
What are the key properties of 2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide?
2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide has a molecular weight of 458.68 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 135926013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).