5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

C23H13Br3ClIN2O3 — CID 126025002

IUPAC5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cc(Cl)c(OCc2ccc(Br)cc2)c(Br)c1)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C23H13Br3ClIN2O3/c24-15-3-1-12(2-4-15)11-32-22-17(26)5-13(6-18(22)27)10-29-30-23(31)20-8-14-7-16(25)9-19(28)21(14)33-20/h1-10H,11H2,(H,30,31)/b29-10-
InChIKeyWSWIEMPXELPAJR-DANHRZQXSA-N
MW767.44 g/mol
LogP8.32
Rot. Bonds6

About 5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126025002) has the molecular formula C23H13Br3ClIN2O3 and a molecular weight of 767.44 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
PubChem CID126025002
Molecular FormulaC23H13Br3ClIN2O3
Molecular Weight767.44 g/mol
Exact Mass763.72
IUPAC Name5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cc(Cl)c(OCc2ccc(Br)cc2)c(Br)c1)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C23H13Br3ClIN2O3/c24-15-3-1-12(2-4-15)11-32-22-17(26)5-13(6-18(22)27)10-29-30-23(31)20-8-14-7-16(25)9-19(28)21(14)33-20/h1-10H,11H2,(H,30,31)/b29-10-
InChIKeyWSWIEMPXELPAJR-DANHRZQXSA-N
XLogP8.32
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.44
LogP ≤ 58.32
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-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375855
5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022121
5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022774
5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126016947
2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21375797
5,7-dibromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376102
5-bromo-7-iodo-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126026601
N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 21370338
5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015756
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)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375867
5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126027455

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126025002) is 5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is O=C(N/N=C\c1cc(Cl)c(OCc2ccc(Br)cc2)c(Br)c1)c1cc2cc(Br)cc(I)c2o1.
What is the InChIKey of 5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The InChIKey is WSWIEMPXELPAJR-DANHRZQXSA-N. The full InChI is InChI=1S/C23H13Br3ClIN2O3/c24-15-3-1-12(2-4-15)11-32-22-17(26)5-13(6-18(22)27)10-29-30-23(31)20-8-14-7-16(25)9-19(28)21(14)33-20/h1-10H,11H2,(H,30,31)/b29-10-.
What are the key properties of 5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 767.44 g/mol, XLogP of 8.32, 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)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126025002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).