N-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide

C18H12Br4N2O4 — CID 3808689

IUPACN-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIInChI=1S/C18H12Br4N2O4/c1-7(16(25)23-8-3-5-9(28-2)6-4-8)24-17(26)10-11(18(24)27)13(20)15(22)14(21)12(10)19/h3-7H,1-2H3,(H,23,25)
InChIKeyDNNLHDCYBJNBHS-UHFFFAOYSA-N
MW639.92 g/mol
LogP5.37
Rot. Bonds4

About N-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide

N-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 3808689) has the molecular formula C18H12Br4N2O4 and a molecular weight of 639.92 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID3808689
Molecular FormulaC18H12Br4N2O4
Molecular Weight639.92 g/mol
Exact Mass635.75
IUPAC NameN-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIInChI=1S/C18H12Br4N2O4/c1-7(16(25)23-8-3-5-9(28-2)6-4-8)24-17(26)10-11(18(24)27)13(20)15(22)14(21)12(10)19/h3-7H,1-2H3,(H,23,25)
InChIKeyDNNLHDCYBJNBHS-UHFFFAOYSA-N
XLogP5.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.92
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-methoxyphenyl)propanamide
CID 3740255
(2R)-2-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]propanamide
CID 2224063
N-(4-methoxyphenyl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631510
(2S)-2-(4-bromophenoxy)-N-(4-methoxyphenyl)propanamide
CID 7899999
N-(4-bromophenyl)-2-(4-methoxyphenoxy)propanamide
CID 2789595
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxyphenyl)propanamide
CID 679819
(2S)-N-(4-methoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 9275474
N-(4-methoxyphenyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)propanamide
CID 20928708
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
4-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 16631603
N-(4-methoxyphenyl)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631525

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide (CID 3808689) is N-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide is COc1ccc(NC(=O)C(C)N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is DNNLHDCYBJNBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br4N2O4/c1-7(16(25)23-8-3-5-9(28-2)6-4-8)24-17(26)10-11(18(24)27)13(20)15(22)14(21)12(10)19/h3-7H,1-2H3,(H,23,25).
What are the key properties of N-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide?
N-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 639.92 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 3808689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).