N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide

C30H22BrN3O2 — CID 137065167

IUPACN-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide
SMILESO=C(N/N=C\c1ccc(O)c(Br)c1)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1
InChIInChI=1S/C30H22BrN3O2/c31-26-19-21(11-18-29(26)35)20-32-33-30(36)24-12-14-25(15-13-24)34-27(22-7-3-1-4-8-22)16-17-28(34)23-9-5-2-6-10-23/h1-20,35H,(H,33,36)/b32-20-
InChIKeyUSUPUYYHLZGQII-RGXNXFOYSA-N
MW536.43 g/mol
LogP7.04
Rot. Bonds6

About N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide

N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide (PubChem CID 137065167) has the molecular formula C30H22BrN3O2 and a molecular weight of 536.43 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide
PubChem CID137065167
Molecular FormulaC30H22BrN3O2
Molecular Weight536.43 g/mol
Exact Mass535.09
IUPAC NameN-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide
SMILESO=C(N/N=C\c1ccc(O)c(Br)c1)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1
InChIInChI=1S/C30H22BrN3O2/c31-26-19-21(11-18-29(26)35)20-32-33-30(36)24-12-14-25(15-13-24)34-27(22-7-3-1-4-8-22)16-17-28(34)23-9-5-2-6-10-23/h1-20,35H,(H,33,36)/b32-20-
InChIKeyUSUPUYYHLZGQII-RGXNXFOYSA-N
XLogP7.04
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-chlorophenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide
CID 6882945
N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide
CID 126192852
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 136820257
2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 135419971
N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 6065682
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]benzamide
CID 6298230
2-bromo-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 136852060
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135420166
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-iodobenzamide
CID 137020316
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135591242
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 135426068
4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126015634

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide?
The IUPAC name of N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide (CID 137065167) is N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide is O=C(N/N=C\c1ccc(O)c(Br)c1)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide?
The InChIKey is USUPUYYHLZGQII-RGXNXFOYSA-N. The full InChI is InChI=1S/C30H22BrN3O2/c31-26-19-21(11-18-29(26)35)20-32-33-30(36)24-12-14-25(15-13-24)34-27(22-7-3-1-4-8-22)16-17-28(34)23-9-5-2-6-10-23/h1-20,35H,(H,33,36)/b32-20-.
What are the key properties of N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide?
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide has a molecular weight of 536.43 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide is sourced from PubChem (CID 137065167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).