N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide

C20H15Br3N2O3 — CID 21370338

IUPACN-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(Br)c2)o1
InChIInChI=1S/C20H15Br3N2O3/c1-12-2-7-18(28-12)20(26)25-24-10-14-8-16(22)19(17(23)9-14)27-11-13-3-5-15(21)6-4-13/h2-10H,11H2,1H3,(H,25,26)/b24-10+
InChIKeyDIOFALUJONPXBB-YSURURNPSA-N
MW571.06 g/mol
LogP6.22
Rot. Bonds6

About N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide

N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide (PubChem CID 21370338) has the molecular formula C20H15Br3N2O3 and a molecular weight of 571.06 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide
PubChem CID21370338
Molecular FormulaC20H15Br3N2O3
Molecular Weight571.06 g/mol
Exact Mass567.86
IUPAC NameN-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(Br)c2)o1
InChIInChI=1S/C20H15Br3N2O3/c1-12-2-7-18(28-12)20(26)25-24-10-14-8-16(22)19(17(23)9-14)27-11-13-3-5-15(21)6-4-13/h2-10H,11H2,1H3,(H,25,26)/b24-10+
InChIKeyDIOFALUJONPXBB-YSURURNPSA-N
XLogP6.22
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.06
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 21370349
N-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 126375359
N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 98050402
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)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376102
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 3324384
N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 4673051
2-(4-bromophenyl)-N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 98050540
2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126370242
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191404
5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126016947
5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375855

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide?
The IUPAC name of N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide (CID 21370338) is N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide?
The canonical SMILES for N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide is Cc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(Br)c2)o1.
What is the InChIKey of N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide?
The InChIKey is DIOFALUJONPXBB-YSURURNPSA-N. The full InChI is InChI=1S/C20H15Br3N2O3/c1-12-2-7-18(28-12)20(26)25-24-10-14-8-16(22)19(17(23)9-14)27-11-13-3-5-15(21)6-4-13/h2-10H,11H2,1H3,(H,25,26)/b24-10+.
What are the key properties of N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide?
N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide has a molecular weight of 571.06 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide is sourced from PubChem (CID 21370338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).