5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

C23H15BrFIN2O3 — CID 126016453

IUPAC5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1ccc(OCc2ccccc2F)cc1)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C23H15BrFIN2O3/c24-17-9-16-10-21(31-22(16)20(26)11-17)23(29)28-27-12-14-5-7-18(8-6-14)30-13-15-3-1-2-4-19(15)25/h1-12H,13H2,(H,28,29)/b27-12-
InChIKeyADCPGWXRHSDOPI-PPDIBHTLSA-N
MW593.19 g/mol
LogP6.28
Rot. Bonds6

About 5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126016453) has the molecular formula C23H15BrFIN2O3 and a molecular weight of 593.19 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
PubChem CID126016453
Molecular FormulaC23H15BrFIN2O3
Molecular Weight593.19 g/mol
Exact Mass591.93
IUPAC Name5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1ccc(OCc2ccccc2F)cc1)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C23H15BrFIN2O3/c24-17-9-16-10-21(31-22(16)20(26)11-17)23(29)28-27-12-14-5-7-18(8-6-14)30-13-15-3-1-2-4-19(15)25/h1-12H,13H2,(H,28,29)/b27-12-
InChIKeyADCPGWXRHSDOPI-PPDIBHTLSA-N
XLogP6.28
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.19
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375856
5-bromo-7-iodo-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126026601
2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126015288
5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375930
5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022121
5,7-dibromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375524
5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126025290
5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375828
5-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015678
5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126249401
5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137023051
5-bromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 6160019

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126016453) is 5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is O=C(N/N=C\c1ccc(OCc2ccccc2F)cc1)c1cc2cc(Br)cc(I)c2o1.
What is the InChIKey of 5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The InChIKey is ADCPGWXRHSDOPI-PPDIBHTLSA-N. The full InChI is InChI=1S/C23H15BrFIN2O3/c24-17-9-16-10-21(31-22(16)20(26)11-17)23(29)28-27-12-14-5-7-18(8-6-14)30-13-15-3-1-2-4-19(15)25/h1-12H,13H2,(H,28,29)/b27-12-.
What are the key properties of 5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 593.19 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126016453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).