N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide

C21H20ClIN2O4 — CID 126024307

IUPACN-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
SMILESCC[C@H](C)Oc1c(I)cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)cc1OC
InChIInChI=1S/C21H20ClIN2O4/c1-4-12(2)28-20-16(23)7-13(8-18(20)27-3)11-24-25-21(26)19-10-14-9-15(22)5-6-17(14)29-19/h5-12H,4H2,1-3H3,(H,25,26)/b24-11+/t12-/m0/s1
InChIKeyOVHPIZYBQCNBEY-ZFILKEQLSA-N
MW526.76 g/mol
LogP5.64
Rot. Bonds7

About N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide

N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide (PubChem CID 126024307) has the molecular formula C21H20ClIN2O4 and a molecular weight of 526.76 g/mol. Its IUPAC name is N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
PubChem CID126024307
Molecular FormulaC21H20ClIN2O4
Molecular Weight526.76 g/mol
Exact Mass526.02
IUPAC NameN-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
SMILESCC[C@H](C)Oc1c(I)cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)cc1OC
InChIInChI=1S/C21H20ClIN2O4/c1-4-12(2)28-20-16(23)7-13(8-18(20)27-3)11-24-25-21(26)19-10-14-9-15(22)5-6-17(14)29-19/h5-12H,4H2,1-3H3,(H,25,26)/b24-11+/t12-/m0/s1
InChIKeyOVHPIZYBQCNBEY-ZFILKEQLSA-N
XLogP5.64
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 2-[4-[(E)-[(5-chloro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126025055
5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137150800
5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126022815
5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028731
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194531
5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126031279
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196928
5-chloro-N-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 1282391
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191027
N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193862
5-ethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137131326
N-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5433423

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide (CID 126024307) is N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide is CC[C@H](C)Oc1c(I)cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)cc1OC.
What is the InChIKey of N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The InChIKey is OVHPIZYBQCNBEY-ZFILKEQLSA-N. The full InChI is InChI=1S/C21H20ClIN2O4/c1-4-12(2)28-20-16(23)7-13(8-18(20)27-3)11-24-25-21(26)19-10-14-9-15(22)5-6-17(14)29-19/h5-12H,4H2,1-3H3,(H,25,26)/b24-11+/t12-/m0/s1.
What are the key properties of N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide has a molecular weight of 526.76 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126024307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).