1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione

C28H24BrNO2 — CID 148728950

IUPAC1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione
SMILESO=C(CCCC(=O)Cc1ccc(Br)cc1)C/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C28H24BrNO2/c29-23-14-12-20(13-15-23)16-24(31)8-5-9-25(32)18-30-19-28-26-10-3-1-6-21(26)17-22-7-2-4-11-27(22)28/h1-4,6-7,10-15,17,19H,5,8-9,16,18H2/b30-19+
InChIKeyOAOMXFWPRAZDHE-NDZAJKAJSA-N
MW486.41 g/mol
LogP6.73
Rot. Bonds9

About 1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione

1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione (PubChem CID 148728950) has the molecular formula C28H24BrNO2 and a molecular weight of 486.41 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione.

Molecular Properties

Compound Name1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione
PubChem CID148728950
Molecular FormulaC28H24BrNO2
Molecular Weight486.41 g/mol
Exact Mass485.10
IUPAC Name1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione
SMILESO=C(CCCC(=O)Cc1ccc(Br)cc1)C/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C28H24BrNO2/c29-23-14-12-20(13-15-23)16-24(31)8-5-9-25(32)18-30-19-28-26-10-3-1-6-21(26)17-22-7-2-4-11-27(22)28/h1-4,6-7,10-15,17,19H,5,8-9,16,18H2/b30-19+
InChIKeyOAOMXFWPRAZDHE-NDZAJKAJSA-N
XLogP6.73
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(anthracen-9-ylmethylideneamino)-N-hydroxypropanamide
CID 15306192
5-(4-bromophenyl)-1-phenylpentan-2-one
CID 157218581
1-(4-bromophenyl)-5-ethylsulfonylpentan-2-one
CID 65097891
4-[2-(anthracen-9-ylmethylideneamino)ethyl]benzene-1,2-diol
CID 122222745
3-(anthracen-9-ylmethylideneamino)propan-1-ol
CID 4598040
6-amino-1-(4-bromophenyl)hexan-2-one
CID 116572013
N-(anthracen-9-ylmethylideneamino)-2-[(4-bromophenyl)methoxy]benzamide
CID 71960202
N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide
CID 4997402
1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one
CID 115515755
N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-nitrophenyl)acetamide
CID 5338217
(NZ)-N-(anthracen-9-ylmethylidene)hydroxylamine
CID 5355154
2-(4-bromophenyl)-N-[(E)-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 19061644

Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione?
The IUPAC name of 1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione (CID 148728950) is 1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione.
What is the SMILES notation for 1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione?
The canonical SMILES for 1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione is O=C(CCCC(=O)Cc1ccc(Br)cc1)C/N=C/c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione?
The InChIKey is OAOMXFWPRAZDHE-NDZAJKAJSA-N. The full InChI is InChI=1S/C28H24BrNO2/c29-23-14-12-20(13-15-23)16-24(31)8-5-9-25(32)18-30-19-28-26-10-3-1-6-21(26)17-22-7-2-4-11-27(22)28/h1-4,6-7,10-15,17,19H,5,8-9,16,18H2/b30-19+.
What are the key properties of 1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione?
1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione has a molecular weight of 486.41 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-9-ylmethylideneamino)-7-(4-bromophenyl)heptane-2,6-dione is sourced from PubChem (CID 148728950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).