3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide

C37H37Br2ClF3N5O5 — CID 172935693

IUPAC3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide
SMILESCc1cc(C2(C)CC(c3ccc(C)c(C(=O)NCC(=O)CCC(F)(F)F)c3)=NO2)n(C)n1.Cc1ccc(/C=N/O)cc1Br.O=Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C22H25F3N4O3.C8H8BrNO.C7H4BrClO/c1-13-5-6-15(10-17(13)20(31)26-12-16(30)7-8-22(23,24)25)18-11-21(3,32-28-18)19-9-14(2)27-29(19)4;1-6-2-3-7(5-10-11)4-8(6)9;8-6-3-5(4-10)1-2-7(6)9/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,26,31);2-5,11H,1H3;1-4H/b;10-5+;
InChIKeyQFNXNGCMQVCYGR-ATWZUJJXSA-N
MW883.99 g/mol
LogP9.20
Rot. Bonds9

About 3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide

3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide (PubChem CID 172935693) has the molecular formula C37H37Br2ClF3N5O5 and a molecular weight of 883.99 g/mol. Its IUPAC name is 3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide
PubChem CID172935693
Molecular FormulaC37H37Br2ClF3N5O5
Molecular Weight883.99 g/mol
Exact Mass881.08
IUPAC Name3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide
SMILESCc1cc(C2(C)CC(c3ccc(C)c(C(=O)NCC(=O)CCC(F)(F)F)c3)=NO2)n(C)n1.Cc1ccc(/C=N/O)cc1Br.O=Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C22H25F3N4O3.C8H8BrNO.C7H4BrClO/c1-13-5-6-15(10-17(13)20(31)26-12-16(30)7-8-22(23,24)25)18-11-21(3,32-28-18)19-9-14(2)27-29(19)4;1-6-2-3-7(5-10-11)4-8(6)9;8-6-3-5(4-10)1-2-7(6)9/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,26,31);2-5,11H,1H3;1-4H/b;10-5+;
InChIKeyQFNXNGCMQVCYGR-ATWZUJJXSA-N
XLogP9.20
TPSA135.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.99
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide?
The IUPAC name of 3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide (CID 172935693) is 3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide.
What is the SMILES notation for 3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide?
The canonical SMILES for 3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide is Cc1cc(C2(C)CC(c3ccc(C)c(C(=O)NCC(=O)CCC(F)(F)F)c3)=NO2)n(C)n1.Cc1ccc(/C=N/O)cc1Br.O=Cc1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide?
The InChIKey is QFNXNGCMQVCYGR-ATWZUJJXSA-N. The full InChI is InChI=1S/C22H25F3N4O3.C8H8BrNO.C7H4BrClO/c1-13-5-6-15(10-17(13)20(31)26-12-16(30)7-8-22(23,24)25)18-11-21(3,32-28-18)19-9-14(2)27-29(19)4;1-6-2-3-7(5-10-11)4-8(6)9;8-6-3-5(4-10)1-2-7(6)9/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,26,31);2-5,11H,1H3;1-4H/b;10-5+;.
What are the key properties of 3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide?
3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide has a molecular weight of 883.99 g/mol, XLogP of 9.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(5,5,5-trifluoro-2-oxopentyl)benzamide is sourced from PubChem (CID 172935693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).