5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide

C28H24BrIN2O4 — CID 126027455

IUPAC5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESC=CCc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc(OC)c1OCc1ccc(C)cc1
InChIInChI=1S/C28H24BrIN2O4/c1-4-5-20-10-19(11-24(34-3)27(20)35-16-18-8-6-17(2)7-9-18)15-31-32-28(33)25-13-21-12-22(29)14-23(30)26(21)36-25/h4,6-15H,1,5,16H2,2-3H3,(H,32,33)/b31-15-
InChIKeyUYSGLJZDOPTERE-BVMLUPFRSA-N
MW659.32 g/mol
LogP7.19
Rot. Bonds9

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

5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126027455) has the molecular formula C28H24BrIN2O4 and a molecular weight of 659.32 g/mol. Its IUPAC name is 5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126027455
Molecular FormulaC28H24BrIN2O4
Molecular Weight659.32 g/mol
Exact Mass658.00
IUPAC Name5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESC=CCc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc(OC)c1OCc1ccc(C)cc1
InChIInChI=1S/C28H24BrIN2O4/c1-4-5-20-10-19(11-24(34-3)27(20)35-16-18-8-6-17(2)7-9-18)15-31-32-28(33)25-13-21-12-22(29)14-23(30)26(21)36-25/h4,6-15H,1,5,16H2,2-3H3,(H,32,33)/b31-15-
InChIKeyUYSGLJZDOPTERE-BVMLUPFRSA-N
XLogP7.19
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.32
LogP ≤ 57.19
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126016947
5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126018856
5-bromo-N-[(Z)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022774
5-bromo-7-iodo-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126026601
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide
CID 126197488
5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126025002
5,7-dibromo-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376180
5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375855
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 4085557
5,7-dibromo-N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375917
5,7-dibromo-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375541
5,7-dibromo-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375931

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126027455) is 5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide is C=CCc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc(OC)c1OCc1ccc(C)cc1.
What is the InChIKey of 5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is UYSGLJZDOPTERE-BVMLUPFRSA-N. The full InChI is InChI=1S/C28H24BrIN2O4/c1-4-5-20-10-19(11-24(34-3)27(20)35-16-18-8-6-17(2)7-9-18)15-31-32-28(33)25-13-21-12-22(29)14-23(30)26(21)36-25/h4,6-15H,1,5,16H2,2-3H3,(H,32,33)/b31-15-.
What are the key properties of 5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 659.32 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126027455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).